Detailed information for compound 18788
Basic information
Technical information
- TDR Targets ID: 18788
- Name: DLV
- MW: 456.561 | Formula: C22H28N6O3S
-
H donors: 3
H acceptors: 4
LogP: 2.45
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CC(Nc1cccnc1N1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)NS(=O)(=O)C)C
- InChi: 1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3
- InChiKey: WHBIGIKBNXZKFE-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- Delavirdine
- N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
- SPP
- N-[2-[4-[3-(isopropylamino)-2-pyridyl]piperazine-1-carbonyl]-1H-indol-5-yl]methanesulfonamide
- N-[2-[[4-[3-(isopropylamino)-2-pyridyl]-1-piperazinyl]-oxomethyl]-1H-indol-5-yl]methanesulfonamide
- N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl]carbonyl-1H-indol-5-yl]methanesulfonamide
- 136817-59-9
- (1-(5-METHANSULPHONAMIDO-1H-INDOL-2-YL-CARBONYL)4-[METHYLAMINO)PYRIDINYL]PIPERAZINE
- C06941
- 1-(3-((1-Methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)piperazine
- 2-(4-(5-Methanesulfonamido-1H-indol-2-ylcarbonyl)-1-piperazinyl)-N-(1-methylethyl)-3-pyridinamine
- BHAP-U 90152
- Piperazine, 1-(3-((1-methylethyl)amino)-2-pyridinyl)-4-((5-((methylsulfonyl)amino)-1H-indol-2-yl)carbonyl)-
- U 90152
- 147221-93-0 (MESYLATE SALT)
- AIDS-005059
- AIDS005059
- Delavirdine (*Mesylate salt*)
- PNU-90152-T
- Rescriptor (TM)
- U-90152
- U90152S (*Mesylate salt*)
- N-{2-[(4-{3-[(1-methylethyl)amino]pyridin-2-yl}piperazin-1-yl)carbonyl]-1H-indol-5-yl}methanesulfonamide
- AIDS-086776
- AIDS086776
- Delavirdine(U-90152) & .a.IFN
- Piperazine, 1-[3-[(1-methylethyl)amino]-2-pyridinyl]-4-[[5-[(methylsulfonyl)amino]-1H-indol-2-yl]carbonyl]- & alpha-Interferon
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Human immunodeficiency virus 1 | Reverse transcriptase | Starlite/ChEMBL | No references |
| Rattus norvegicus | Peripheral myelin protein 22 | Starlite/ChEMBL | No references |
| Mus musculus | RAR-related orphan receptor gamma | Starlite/ChEMBL | No references |
| Human immunodeficiency virus 1 | Human immunodeficiency virus type 1 reverse transcriptase | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Schistosoma mansoni | hypothetical protein | Get druggable targets OG5_139608 | All targets in OG5_139608 |
| Plasmodium yoelii | integrase-related | Get druggable targets OG5_139608 | All targets in OG5_139608 |
| Trypanosoma brucei | RNA helicase, putative | Get druggable targets OG5_139608 | All targets in OG5_139608 |
| Trypanosoma congolense | RNA helicase, putative | Get druggable targets OG5_139608 | All targets in OG5_139608 |
By sequence similarity to non orthologous known druggable targets
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2005 | 1 | 1 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.1059 | 0.1071 | 0.1071 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.2005 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.2005 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.2005 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.2005 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.2005 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.1059 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.2005 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.2005 | 1 | 1 |
| Echinococcus granulosus | ecdysone induced protein 78C | 0.2005 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor nor-1/nor-2 | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-49 | 0.2005 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.2005 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2005 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.1059 | 0.1071 | 0.1071 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.2005 | 1 | 1 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1059 | 0.1071 | 0.1071 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2005 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.2005 | 1 | 1 |
| Echinococcus granulosus | hepatocyte nuclear factor 4 alpha | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.2005 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 0.2005 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.2005 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.2005 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.2005 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.2005 | 1 | 1 |
| Brugia malayi | nuclear receptor RXR | 0.1059 | 0.1071 | 0.1071 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1059 | 0.1071 | 0.1071 |
| Echinococcus granulosus | Nuclear hormone receptor family member nhr 41 | 0.2005 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 alpha | 0.2005 | 1 | 1 |
| Onchocerca volvulus | 0.2005 | 1 | 1 | |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.1059 | 0.1071 | 0.1071 |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.2005 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.2005 | 1 | 1 |
| Brugia malayi | Steroid receptor seven-up type 2 | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.1059 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-14 | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2005 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.2005 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.2005 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.2005 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.2005 | 1 | 1 |
| Schistosoma mansoni | steroid hormone receptor ad4bp | 0.2005 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.1059 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.1059 | 0.1071 | 0.1071 |
| Brugia malayi | steroid hormone receptor | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.1059 | 0.1071 | 0.1071 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | nuclear Hormone Receptor family member | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | steroid hormone receptor | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-1 | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-40 | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-31 | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-41 | 0.2005 | 1 | 1 |
| Echinococcus multilocularis | ecdysone induced protein 78C | 0.2005 | 1 | 1 |
| Schistosoma mansoni | retinoic acid receptor RXR | 0.2005 | 1 | 1 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.2005 | 1 | 1 |
| Brugia malayi | hypothetical protein | 0.1059 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.1059 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.2005 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 0.2005 | 1 | 1 |
| Schistosoma mansoni | coup transcription factor | 0.2005 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1059 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.2005 | 1 | 1 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.2005 | 1 | 1 |
| Onchocerca volvulus | Protein ultraspiracle homolog | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1059 | 0.1071 | 0.1071 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Activity (binding) | Induction of SLCO1B1 activity | ChEMBL. | 21189339 | |
| Activity (ADMET) | Inhibitors of transporters of clinical importance in the absorption and disposition of drugs, MRP2 | ChEMBL. | 20190787 | |
| Activity (binding) | Inhibition of human MRP2 expressed in MDCK2 cells assessed as increase in intracellular CMF fluorescence by CMFDA assay | ChEMBL. | 17172311 | |
| Activity (binding) | Inhibition of human MRP2 expressed in MDCK2 cells assessed as increase in intracellular CMF fluorescence at 16.7 uM by CMFDA assay | ChEMBL. | 17172311 | |
| Activity (binding) | Activity at BCRP | ChEMBL. | 21189339 | |
| Activity (binding) | Activity at MRP2 | ChEMBL. | 21189339 | |
| Activity (binding) | Induction of MRP1 activity | ChEMBL. | 21189339 | |
| Activity (binding) | Activity at ABCB1 | ChEMBL. | 21189339 | |
| Activity (binding) | Induction of ABCB1 activity | ChEMBL. | 21189339 | |
| Activity (binding) | Inhibition of human MRP1 expressed in MDCK2 cells assessed as increase in intracellular CMF fluorescence at 16.7 uM by CMFDA assay | ChEMBL. | 17172311 | |
| Activity (binding) | Induction of BCRP activity | ChEMBL. | 21189339 | |
| Activity (binding) | Inhibition of human MRP1 expressed in MDCK2 cells assessed as increase in intracellular CMF fluorescence by CMFDA assay | ChEMBL. | 17172311 | |
| Activity (binding) | Activity at MRP1 | ChEMBL. | 21189339 | |
| Activity (binding) | 0 | Inhibition of human MRP1 expressed in MDCK2 cells assessed as increase in intracellular CMF fluorescence by CMFDA assay | ChEMBL. | 17172311 |
| Activity (binding) | 0 | Inhibition of human MRP2 expressed in MDCK2 cells assessed as increase in intracellular CMF fluorescence by CMFDA assay | ChEMBL. | 17172311 |
| Activity (binding) | 0 | Inhibition of human MRP3 expressed in MDCK2 cells assessed as increase in intracellular CMF fluorescence by CMFDA assay | ChEMBL. | 17172311 |
| Activity (binding) | 0 | Inhibition of human MRP1 expressed in MDCK2 cells assessed as increase in intracellular CMF fluorescence at 16.7 uM by CMFDA assay | ChEMBL. | 17172311 |
| Activity (binding) | 0 | Inhibition of human MRP2 expressed in MDCK2 cells assessed as increase in intracellular CMF fluorescence at 16.7 uM by CMFDA assay | ChEMBL. | 17172311 |
| Activity (binding) | 0 | Inhibition of human MRP3 expressed in MDCK2 cells assessed as increase in intracellular CMF fluorescence at 16.7 uM by CMFDA assay | ChEMBL. | 17172311 |
| Binding (binding) | = 96.7 % | The ability of the compound concentration.) | ChEMBL. | 10821711 |
| Binding (binding) | = 96.7 % | The ability of the compound concentration.) | ChEMBL. | 10821711 |
| Bioavailabiility (ADMET) | = 64 % | Absolute oral bioavailability at an iv dose of 14 mg/kg | ChEMBL. | 10514284 |
| Bioavailabiility (ADMET) | = 64 % | Absolute oral bioavailability at an peroral dose of 15 mg/kg orally. | ChEMBL. | 10514284 |
| CC50 (ADMET) | > 20000 nM | Cytotoxic concentration of the compound was determined against wild type human immunodeficiency virus type 1 LA1 strain | ChEMBL. | 15771449 |
| CC50 (ADMET) | > 43806 nM | Cytotoxicity against human MT4 cells assessed as reduction of cell viability after 4 days by MTT assay | ChEMBL. | 25935383 |
| CC50 (ADMET) | = 67188 nM | Cytotoxicity against human MT4 cells after 3 days by EGFP based replication assay | ChEMBL. | 17223230 |
| CC50 (ADMET) | = 67188 nM | Cytotoxicity against human MT4 cells after 3 days by EGFP based replication assay | ChEMBL. | 17223230 |
| CC50 (functional) | = 3.6 uM | Compound was evaluated for the cytotoxic activity by using Microculture Tetrazolium assay (MTA) | ChEMBL. | 10509923 |
| CC50 (functional) | = 3.6 uM | Cytotoxic concentration of the compound was evaluated using microculture tetrazolium assay (MTA) | ChEMBL. | 10617082 |
| CC50 (ADMET) | > 3.62 uM | Cytotoxicity against human MT4 cells | ChEMBL. | 18267363 |
| CC50 (ADMET) | > 3.62 uM | Cytotoxicity against human MT4 cells | ChEMBL. | 18267363 |
| CC50 (ADMET) | > 3.62 uM | Cytotoxicity against human MT4 cells after 4 days by MTT assay | ChEMBL. | 20570527 |
| CC50 (ADMET) | > 3.62 uM | Cytotoxicity against mock-infected human MT4 cells | ChEMBL. | 27234889 |
| CC50 (ADMET) | > 3.827 uM | Cytotoxicity against human MT4 cells | ChEMBL. | 18824350 |
| CC50 (ADMET) | > 3.827 uM | Cytotoxicity against human MT4 cells by MTT assay | ChEMBL. | 19643613 |
| CC50 (ADMET) | > 3.827 uM | Cytotoxicity against human MT4 cells as reduction in cell viability after 5 days by MTT assay | ChEMBL. | 19628308 |
| CC50 (ADMET) | > 3.83 uM | Cytotoxic activity against human MT4 cells assessed as viability of mock-infected cells after 5 days by MTT assay | ChEMBL. | 21683601 |
| CC50 (ADMET) | > 4.38 uM | Cytotoxicity against human MT4 cells after 4 days by MTT assay | ChEMBL. | 21824782 |
| CC50 (ADMET) | > 4.39 uM | Cytotoxicity against human MT4 cells measured by MTT assay | ChEMBL. | 22037050 |
| CC50 (ADMET) | > 4.39 uM | Cytotoxicity against human MT4 cells assessed as decrease in cell viability after 5 days by MTT assay | ChEMBL. | 23159806 |
| CC50 (ADMET) | > 4.4 uM | Cytotoxicity against human MT4 cells after 5 days by MTT assay | ChEMBL. | 22575532 |
| CC50 (functional) | = 10 uM | Cytotoxic concentration against PBMC cells | ChEMBL. | 7684450 |
| CC50 (functional) | > 30 uM | Cytotoxic concentration against MT-2 cells | ChEMBL. | 7684450 |
| CC50 (functional) | > 30 uM | Dose required to reduce the viability of mock-infected cells by 50% | ChEMBL. | 11931611 |
| CC50 (functional) | > 30 uM | Cytotoxic concentration against MT-2 cells | ChEMBL. | 7684450 |
| CC50 (functional) | > 30 uM | Dose required to reduce the viability of mock-infected cells by 50% | ChEMBL. | 11931611 |
| CC50 (ADMET) | > 36 uM | Cytotoxicity against human MT4 cells assessed as cell viability after 5 days by MTT assay | ChEMBL. | 24275349 |
| CC50 (ADMET) | > 36 uM | Cytotoxicity against human MT4 cells after 5 days by MTT assay | ChEMBL. | 24581546 |
| CC50 (ADMET) | > 36 uM | Cytotoxicity against mock-infected human MT4 cells by MTT assay | ChEMBL. | 22883027 |
| CC50 (ADMET) | > 36 uM | Cytotoxicity against human MT4 cells by MTT assay | ChEMBL. | 23084898 |
| CC50 (ADMET) | > 36 uM | Cytotoxicity against HIV2 ROD infected in human MT4 cells by MTT assay | ChEMBL. | 23098609 |
| CC50 (ADMET) | > 36 uM | Cytotoxicity against mock-infected human MT4 cells after 5 days by MTT assay | ChEMBL. | 25089812 |
| CC50 (ADMET) | = 36.19 uM | Cytotoxicity against human MT4 cells assessed as cell viability after 5 days by MTT assay | ChEMBL. | 24055077 |
| CC50 (ADMET) | > 36.19 uM | Cytotoxicity against human MT4 cells assessed as growth inhibition after 5 days by MTT assay | ChEMBL. | 24602795 |
| CC50 (ADMET) | > 36.19 uM | Cytotoxicity against mock-infected human MT4 cells assessed as decrease in cell viability measured 5 days post-infection by MTT assay | ChEMBL. | No reference |
| CC50 (ADMET) | > 36.19 uM | Cytotoxicity against human MT4 cells after 5 days by MTT assay | ChEMBL. | 23707918 |
| CC50 (ADMET) | > 43 uM | Cytotoxicity against human MT4 cells after 4 days by MTT assay | ChEMBL. | 20598556 |
| CC50 (ADMET) | > 43.4 uM | Cytotoxicity against mock-infected human MT4 cells assessed as cell viability after 5 days by MTT assay | ChEMBL. | 23415090 |
| CC50 (ADMET) | > 43.8 uM | Cytotoxicity against mock-infected human MT4 cells after 5 days by MTT assay | ChEMBL. | 24680058 |
| CC50 (ADMET) | > 43.8 uM | Cytotoxicity against human MT4 cells by MTT assay | ChEMBL. | 24794751 |
| CC50 (ADMET) | > 43.8 uM | Cytotoxicity against human MT4 cells by MTT assay | ChEMBL. | 25150090 |
| CC50 (ADMET) | > 43.81 uM | Cytotoxicity against human MT4 cells after 4 days by MTT assay | ChEMBL. | 20307984 |
| CC50 (ADMET) | > 43.81 uM | Cytotoxicity against human MT4 cells assessed as cell viability by MTT assay | ChEMBL. | 24631361 |
| CC50 (ADMET) | > 43.81 uM | Cytotoxicity against human MT4 cells after 5 days MTT assay | ChEMBL. | 25537532 |
| CC50 (ADMET) | = 43.84 uM | Cytotoxicity against human MT4 cells after 5 days by MTT assay | ChEMBL. | 24952305 |
| CC50 (ADMET) | > 44 uM | Cytotoxicity against human MT4 cells assessed as reduction in cell viability incubated for 4 days MTT method | ChEMBL. | 26162497 |
| Clearance (ADMET) | = 13.6 ml min-1 kg-1 | IV clearance of the compound determined at an iv dose of 14 mg/kg | ChEMBL. | 10514284 |
| Clearance (ADMET) | = 13.6 ml min-1 kg-1 | IV clearance of the compound determined at an peroral dose of 15 mg/kg. | ChEMBL. | 10514284 |
| EC50 (functional) | 0 nM | Effective concentration of the compound was determined against human immunodeficiency virus type 1 mutated at 100I+103N; ND:Not determined | ChEMBL. | 15771449 |
| EC50 (functional) | 0 nM | Effective concentration of the compound was determined against human immunodeficiency virus type 1 mutated at 227L+106A; ND:Not determined | ChEMBL. | 15771449 |
| EC50 (functional) | 0 nM | Effective concentration of the compound was determined against human immunodeficiency virus type 1 mutated at 227C; ND:Not determined | ChEMBL. | 15771449 |
| EC50 (functional) | = 63.1 nM | Effective concentration of the compound was determined for the inhibition of wild type human immunodeficiency virus type 1 LAI strain | ChEMBL. | 15771449 |
| EC50 (functional) | = 122.1 nM | Antiviral activity against wild type HIV1 LAI infected in MT4 cells by EGFP based replication assay | ChEMBL. | 17223230 |
| EC50 (functional) | = 721 nM | Antiviral activity against HIV1 LAI with RT F227C and V106A mutation in MT4 cells by EGFP based replication assay | ChEMBL. | 17223230 |
| EC50 (functional) | = 1022 nM | Antiviral activity against HIV1 LAI with RT Y188L mutation in MT4 cells by EGFP based replication assay | ChEMBL. | 17223230 |
| EC50 (functional) | = 1260 nM | Effective concentration of the compound was determined against human immunodeficiency virus type 1 mutated at 188L | ChEMBL. | 15771449 |
| EC50 (functional) | = 2000 nM | Effective concentration of the compound was determined against human immunodeficiency virus type 1 mutated at 181C | ChEMBL. | 15771449 |
| EC50 (functional) | = 2510 nM | Effective concentration of the compound was determined against human immunodeficiency virus type 1 mutated at 103N | ChEMBL. | 15771449 |
| EC50 (functional) | = 2510 nM | Effective concentration of the compound was determined against human immunodeficiency virus type 1 mutated at 100I | ChEMBL. | 15771449 |
| EC50 (functional) | = 4560 nM | Antiviral activity against HIV1 LAI with RT F227C mutation in MT4 cells by EGFP based replication assay | ChEMBL. | 17223230 |
| EC50 (functional) | = 9035 nM | Antiviral activity against HIV1 LAI with RT Y181C mutation in MT4 cells by EGFP based replication assay | ChEMBL. | 17223230 |
| EC50 (functional) | = 9530 nM | Antiviral activity against HIV1 LAI with RT L100I mutation in MT4 cells by EGFP based replication assay | ChEMBL. | 17223230 |
| EC50 (functional) | = 10220 nM | Antiviral activity against HIV1 LAI with RT K103N mutation in MT4 cells by EGFP based replication assay | ChEMBL. | 17223230 |
| EC50 (functional) | = 20000 nM | Effective concentration of the compound was determined against human immunodeficiency virus type 1 mutated at 103N+181C; ND:Not determined | ChEMBL. | 15771449 |
| EC50 (functional) | = 20583 nM | Antiviral activity against HIV1 LAI with RT L100I and K103N mutation in MT4 cells by EGFP based replication assay | ChEMBL. | 17223230 |
| EC50 (functional) | = 38352 nM | Antiviral activity against HIV1 LAI with RT K103N and Y181C mutation in MT4 cells by EGFP based replication assay | ChEMBL. | 17223230 |
| EC50 (functional) | 0 uM | Effective concentration of thecompound to inhibit HIV-1 mutant L100I+K103N replication in HIV-infected MT-4 cells; Not determined | ChEMBL. | 15771411 |
| EC50 (functional) | = 0.01 uM | Dose required to achieve 50% protection of MT-4 cells from HIV-1 induced cytopathogenicity | ChEMBL. | 11931611 |
| EC50 (functional) | = 0.016 uM | Potency of the compound evaluated against wild type HIV-1 strain IIIB | ChEMBL. | 15115397 |
| EC50 (functional) | = 0.038 uM | Potency of the compound evaluated against NNRTI-Resistant HIV-1 strain Gly190Ala | ChEMBL. | 15115397 |
| EC50 (functional) | = 0.063 uM | Effective concentration of thecompound to inhibit HIV-1 mutant LAI replication in HIV-infected MT-4 cells | ChEMBL. | 15771411 |
| EC50 (functional) | = 0.063 uM | Effective concentration of thecompound to inhibit HIV-1 mutant LAI replication in HIV-infected MT-4 cells | ChEMBL. | 15771411 |
| EC50 (functional) | = 0.072 uM | Antiviral activity against HIV1 3B infected in MT4 cells by MTT | ChEMBL. | 18267363 |
| EC50 (functional) | = 0.178 uM | Potency of the compound evaluated against NNRTI-Resistant HIV-1 strain Tyr188Leu | ChEMBL. | 15115397 |
| EC50 (functional) | = 1.3 uM | Effective concentration of thecompound to inhibit HIV-1 mutant Y188L replication in HIV-infected MT-4 cells | ChEMBL. | 15771411 |
| EC50 (functional) | = 1.3 uM | Effective concentration of thecompound to inhibit HIV-1 mutant Y188L replication in HIV-infected MT-4 cells | ChEMBL. | 15771411 |
| EC50 (functional) | = 1.336 uM | Potency of the compound evaluated against NNRTI-Resistant HIV-1 strain Tyr181Cys | ChEMBL. | 15115397 |
| EC50 (functional) | = 1.697 uM | Potency of the compound evaluated against NNRTI-Resistant HIV-1 strain Lys103Asn | ChEMBL. | 15115397 |
| EC50 (functional) | = 2 uM | Effective concentration of thecompound to inhibit HIV-1 mutant Y181C replication in HIV-infected MT-4 cells | ChEMBL. | 15771411 |
| EC50 (functional) | = 2 uM | Effective concentration of thecompound to inhibit HIV-1 mutant Y181C replication in HIV-infected MT-4 cells | ChEMBL. | 15771411 |
| EC50 (functional) | = 2.245 uM | Potency of the compound evaluated against NNRTI-Resistant HIV-1 strain Val106Ala | ChEMBL. | 15115397 |
| EC50 (functional) | = 2.5 uM | Effective concentration of thecompound to inhibit HIV-1 mutant L100I replication in HIV-infected MT-4 cells | ChEMBL. | 15771411 |
| EC50 (functional) | = 2.5 uM | Effective concentration of thecompound to inhibit HIV-1 mutant K103N replication in HIV-infected MT-4 cells | ChEMBL. | 15771411 |
| EC50 (functional) | = 2.5 uM | Effective concentration of thecompound to inhibit HIV-1 mutant L100I replication in HIV-infected MT-4 cells | ChEMBL. | 15771411 |
| EC50 (functional) | = 2.5 uM | Effective concentration of thecompound to inhibit HIV-1 mutant K103N replication in HIV-infected MT-4 cells | ChEMBL. | 15771411 |
| EC50 (functional) | = 3.467 uM | Potency of the compound evaluated against NNRTI-Resistant HIV-1 strain Leu100Ile | ChEMBL. | 15115397 |
| EC50 (functional) | > 3.62 uM | Antiviral activity against HIV1 RES056 infected in MT4 cells by MTT | ChEMBL. | 18267363 |
| EC50 (functional) | > 10 uM | Effective concentration of thecompound to inhibit HIV-1 mutant K103N+Y181C replication in HIV-infected MT-4 cells | ChEMBL. | 15771411 |
| EC50 (functional) | > 10 uM | Effective concentration of thecompound to inhibit HIV-1 mutant K103N+Y181C replication in HIV-infected MT-4 cells | ChEMBL. | 15771411 |
| EC90 (functional) | = 5.2 uM | Antiviral activity against L-drug-resistant viral strain HIV-1 IIIB using L-697,661 as a comparator. | ChEMBL. | 10514284 |
| EC90 (functional) | > 10 uM | Antiviral activity against BHAP-resistant viral strain HIV-1 MF using Delaviridine(U-90512) as a comparator. | ChEMBL. | 10514284 |
| EC90 (functional) | > 10 uM | Antiviral activity against BHAP-resistant viral strain HIV-1 IIIB using Delaviridine(U-90512) as a comparator. | ChEMBL. | 10514284 |
| ED50 (functional) | = 0.0001 uM | In vitro inhibition of HIV-1 D34 replication in human peripheral blood mononuclear cells. | ChEMBL. | 8978855 |
| ED50 (functional) | = 0.0001 uM | Inhibition of HIV-1 D34 replication in human peripheral blood mononuclear cells. | ChEMBL. | 7684450 |
| ED50 (functional) | = 0.009 uM | Inhibition of wild type HIV-1 in MT-4 cell culture (human T cell line) | ChEMBL. | 10514285 |
| ED50 (functional) | = 0.01 uM | Inhibition of HIV-1 IIIB replication in MT2 (human lymphocyte) cells. | ChEMBL. | 7684450 |
| ED50 (functional) | = 0.072 uM | Inhibitory activity against HIV-1 Ile 100 mutant in MT-4 cells. | ChEMBL. | 10514285 |
| ED50 (functional) | = 0.073 uM | Inhibitory activity against HIV-1 Cys 181 mutant in MT-4 cells. | ChEMBL. | 10514285 |
| ED50 (functional) | = 0.32 uM | Inhibitory activity of the compound against HIV-1 Wild Type in MT-4 cell culture (human T-cell line with 50% human AB serum) | ChEMBL. | 10514285 |
| ED50 (functional) | = 0.5 uM | Inhibitory activity against HIV-1 Asn 103 mutant in MT-4 cells. | ChEMBL. | 10514285 |
| F (ADMET) | = 96 % | Oral bioavailability in human | ChEMBL. | 17870541 |
| F (ADMET) | = 96 % | Oral bioavailability in human | ChEMBL. | 17870541 |
| IC50 (binding) | Inhibition of HIV1 reverse transcriptase | ChEMBL. | 20570527 | |
| IC50 (binding) | > 50 | Fold increase in IC50 vs malate dehydrogenase (MDH) with 1 mg/ml saponin | ChEMBL. | 14521410 |
| IC50 (binding) | > 50 | Fold decrease in IC50 vs malate dehydrogenase (MDH) on preincubation | ChEMBL. | 14521410 |
| IC50 (functional) | = 0.846 nM | Antimicrobial activity against Plasmodium yoelii 265 liver infected in mammalian hepatocytes after 48 hrs | ChEMBL. | 18212104 |
| IC50 (functional) | = 0.846 nM | Antimalarial activity against liver stages of Plasmodium yoelii yoelii | ChEMBL. | 22122518 |
| IC50 (functional) | = 10 nM | Antiviral activity of the compound against E138K strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 11 nM | Antiviral activity of the compound against P225H strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (binding) | = 21 nM | Inhibitory concentration of the compound against wild-type reverse transcriptase of HIV-1 | ChEMBL. | 14971897 |
| IC50 (binding) | = 21 nM | Inhibitory concentration of the compound against wild-type reverse transcriptase of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 29 nM | Antiviral activity of the compound against K101E strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 35 nM | Antiviral activity of the compound against G190A strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 35 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with G190A resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 35 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with G190A resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 55 nM | Antiviral activity of the compound against V106I strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 78 nM | Antiviral activity of the compound against V108I strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 97 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with V108I resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 97 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with V108I resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 124 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with Y188C resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 124 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with Y188C resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 159 nM | Inhibitory concentration against wild type human immunodeficiency virus type 1 was determined by recombinant virus assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 160 nM | Antiviral activity of the compound against MT-4 cells infected with wild-type HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 160 nM | Antiviral activity of the compound against MT-4 cells infected with wild-type HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 170 nM | Antiviral activity of the compound against Y188C strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 200 nM | Antiviral activity of the compound against wild-type HIV-1 | ChEMBL. | 14971897 |
| IC50 (binding) | = 422 nM | Inhibition of HIV-1 reverse transcriptase. | ChEMBL. | 10821714 |
| IC50 (binding) | = 422 nM | Inhibition of HIV-1 reverse transcriptase. | ChEMBL. | 10821714 |
| IC50 (functional) | = 870 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with V106A resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 870 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with V106A resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 900 nM | Antiviral activity of the compound against V106A strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 920 nM | Antiviral activity of the compound against L100I strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 1250 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with K103N/Y181C resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 1250 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with K103N/Y181C resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 1600 nM | Antiviral activity of the compound against P236L strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 2300 nM | Antiviral activity of the compound against Y181C strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 2300 nM | Antiviral activity of the compound against K103N/P225H strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 2400 nM | Antiviral activity of the compound against MT-4 cells infected with Nev-R strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 2400 nM | Antiviral activity of the compound against MT-4 cells infected with Nev-R strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 2651 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with K103N resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 2651 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with K103N resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 2700 nM | Antiviral activity of the compound against K103N strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 2700 nM | Antiviral activity of the compound against K103N/G190A strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 3400 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with K103N/V108I resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 3400 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with K103N/V108I resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 3500 nM | Antiviral activity of the compound against K103N/V108I strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 4500 nM | Antiviral activity of the compound against V106I/Y181C strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 8000 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with K103N/G190A resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 8000 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with K103N/G190A resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | > 8400 nM | Antiviral activity of the compound against K103N/Y181C strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 8400 nM | Antiviral activity of the compound against K103N/L100I strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | > 10000 nM | Antiviral activity of the compound against V106A/Y181C strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | > 10000 nM | Antiviral activity of the compound against V108I/Y181C strain of HIV-1 | ChEMBL. | 14971897 |
| IC50 (functional) | = 10000 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with V108I/Y181C resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 10000 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with V106A/Y181C resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 10000 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with V108I/Y181C resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (functional) | = 10000 nM | Inhibitory concentration against human immunodeficiency virus type 1 (with V106A/Y181C resistant mutation) was determined in HeLa-CD4 MAGI assay | ChEMBL. | 15537347 |
| IC50 (binding) | = 0.18 ug ml-1 | Inhibitory activity against R172A mutant reverse transcriptase | ChEMBL. | 11384232 |
| IC50 (binding) | = 0.18 ug ml-1 | Inhibitory activity against R172A mutant reverse transcriptase | ChEMBL. | 11384232 |
| IC50 (binding) | = 0.3 ug ml-1 | Inhibitory activity against wild-type HIV-1 reverse transcriptase | ChEMBL. | 11384232 |
| IC50 (binding) | = 0.3 ug ml-1 | Inhibitory activity against wild-type HIV-1 reverse transcriptase | ChEMBL. | 11384232 |
| IC50 (binding) | = 1.96 ug ml-1 | Inhibitory activity against E138K mutant reverse transcriptase | ChEMBL. | 11384232 |
| IC50 (binding) | = 1.96 ug ml-1 | Inhibitory activity against E138K mutant reverse transcriptase | ChEMBL. | 11384232 |
| IC50 (binding) | uM | Inhibitory activity against E233V mutant HIV-1 reverse transcriptase; not determined | ChEMBL. | 9554867 |
| IC50 (binding) | uM | Inhibitory activity against L100I mutant HIV-1 reverse transcriptase; not determined | ChEMBL. | 9554867 |
| IC50 (binding) | uM | Inhibitory activity against Y188H mutant HIV-1 reverse transcriptase; not determined | ChEMBL. | 9554867 |
| IC50 (binding) | 0 uM | Inhibitory activity against E233V mutant HIV-1 reverse transcriptase; not determined | ChEMBL. | 9554867 |
| IC50 (binding) | 0 uM | Inhibitory activity against L100I mutant HIV-1 reverse transcriptase; not determined | ChEMBL. | 9554867 |
| IC50 (binding) | 0 uM | Inhibitory activity against Y188H mutant HIV-1 reverse transcriptase; not determined | ChEMBL. | 9554867 |
| IC50 (binding) | = 0.008 uM | HIV-1 reverse transcriptase inhibitory activity of the compound against Wild Type Reverse transcriptase using (poly)rC600*(oligo)dGT as template primer. | ChEMBL. | 10514285 |
| IC50 (functional) | = 0.009 uM | Inhibit the replication of the HIV-1 strain HTLV111B in human peripheral blood mononuclear cell | ChEMBL. | 10999473 |
| IC50 (functional) | = 0.009 uM | Anti-HIV activity of the compound was determined by its ability to inhibit the replication of HIV-1 strain HTLV IIIB in peripheral blood mononuclear cells (PBMC) | ChEMBL. | 10509923 |
| IC50 (functional) | = 0.009 uM | Ability to inhibit the replication of HTLV IIIb strain of HIV-1 p24 antigen production in PBMC | ChEMBL. | 10617082 |
| IC50 (binding) | = 0.009 uM | HIV-1 reverse transcriptase inhibitory activity of the compound against Ile 100 mutant using (poly)rC600*(oligo)dGT as template primer. | ChEMBL. | 10514285 |
| IC50 (binding) | = 0.009 uM | HIV-1 reverse transcriptase inhibitory activity of the compound against Cys181 mutant using (poly)rC600*(oligo)dGT as template primer. | ChEMBL. | 10514285 |
| IC50 (binding) | = 0.038 uM | Therapeutic concentration of the compound was determined on reverse transcriptase | ChEMBL. | 14521410 |
| IC50 (functional) | = 0.05 uM | In vitro antiviral activity against NNRT1-resistant IIIB (WT) HIV-1 variant | ChEMBL. | 9554867 |
| IC50 (binding) | = 0.056 uM | HIV-1 reverse transcriptase inhibitory activity of the compound against Asn103 mutant using (poly)rC600*(oligo)dGT as template primer. | ChEMBL. | 10514285 |
| IC50 (functional) | = 0.063 uM | Anti-HIV-1 activity of the compound against LAI strain in MT-4 cells by the MTT method | ChEMBL. | 14643315 |
| IC50 (functional) | = 0.063 uM | Anti-HIV-1 activity of the compound against LAI strain in MT-4 cells by the MTT method | ChEMBL. | 14643315 |
| IC50 (binding) | = 0.17 uM | Inhibitory activity against HIV-1 reverse transcriptase (wild type) | ChEMBL. | 9748354 |
| IC50 (binding) | = 0.17 uM | Inhibitory activity against HIV-1 reverse transcriptase (wild type) | ChEMBL. | 9748354 |
| IC50 (binding) | = 0.26 uM | Inhibitory activity against wild type HIV-1 reverse transcriptase (WT-RT) | ChEMBL. | 9554867 |
| IC50 (binding) | = 0.26 uM | Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 template primer | ChEMBL. | 10514284 |
| IC50 (binding) | = 0.26 uM | Inhibitory activity against wild type HIV-1 reverse transcriptase (WT-RT) | ChEMBL. | 9554867 |
| IC50 (binding) | = 0.26 uM | Inhibition of Reverse transcriptase (Wild Type) with poly(rA)600:oligo(dT)10 template primer | ChEMBL. | 10514284 |
| IC50 (functional) | = 0.4 uM | Inhibitory activity against multidrug resistant HIV-1 strain RT-MDR | ChEMBL. | 10999473 |
| IC50 (functional) | = 0.4 uM | Anti-HIV activity of the compound was determined by its ability to inhibit the replication of HIV-1 strain RT-MDR(V106A) in peripheral blood mononuclear cells (PBMC) | ChEMBL. | 10509923 |
| IC50 (functional) | = 0.4 uM | Ability to inhibit the replication of RT-MDR (V106A) strain of HIV-1 p24 antigen production in PBMC | ChEMBL. | 10617082 |
| IC50 (functional) | = 0.4 uM | Inhibitory activity against multidrug resistant HIV-1 strain RT-MDR | ChEMBL. | 10999473 |
| IC50 (functional) | = 1 uM | In vitro antiviral activity against NNRT1-resistant R88703R-IIIB (Y181C) HIV-1 variant | ChEMBL. | 9554867 |
| IC50 (binding) | = 1.1 uM | In vitro for inhibition of HIV-1 reverse transcriptase. | ChEMBL. | 8978855 |
| IC50 (binding) | = 1.1 uM | In vitro inhibition of HIV-1 reverse transcriptase | ChEMBL. | 7684450 |
| IC50 (binding) | = 1.1 uM | Dose required to inhibit the HIV-1 Reverse transcriptase activity by 50% | ChEMBL. | 11931611 |
| IC50 (functional) | = 1.1 uM | Concentration required to inhibit 50% viral production of human immunodeficiency virus type 1 (HIV-1-IIIB) | ChEMBL. | 15801834 |
| IC50 (binding) | = 1.1 uM | In vitro for inhibition of HIV-1 reverse transcriptase. | ChEMBL. | 8978855 |
| IC50 (binding) | = 1.1 uM | In vitro inhibition of HIV-1 reverse transcriptase | ChEMBL. | 7684450 |
| IC50 (binding) | = 1.1 uM | Dose required to inhibit the HIV-1 Reverse transcriptase activity by 50% | ChEMBL. | 11931611 |
| IC50 (binding) | = 1.2 uM | Inhibition of HIV1 wild type reverse transcriptase using poly rC.dG and [3H]dGTP as substrate | ChEMBL. | No reference |
| IC50 (functional) | = 1.3 uM | Anti-HIV-1 activity of the compound against Y188L strain was determined in MT-4 cells by the MTT method | ChEMBL. | 14643315 |
| IC50 (functional) | = 1.3 uM | Anti-HIV-1 activity of the compound against Y188L strain was determined in MT-4 cells by the MTT method | ChEMBL. | 14643315 |
| IC50 (binding) | = 1.5 uM | Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay | ChEMBL. | 10999473 |
| IC50 (binding) | = 1.5 uM | Inhibitory activity against recombinant HIV-1 reverse transcriptase (rRT) | ChEMBL. | 10509923 |
| IC50 (binding) | = 1.5 uM | Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assay system | ChEMBL. | 10617082 |
| IC50 (binding) | = 1.5 uM | Inhibition of purified recombinant HIV-1 reverse transcriptase | ChEMBL. | 10386942 |
| IC50 (binding) | = 1.5 uM | Compound was evaluated for its inhibitory activity against recombinant HIV-1 Reverse transcriptase using cell free RT inhibition assay | ChEMBL. | 10999473 |
| IC50 (binding) | = 1.5 uM | Inhibitory activity against recombinant HIV-1 reverse transcriptase (rRT) | ChEMBL. | 10509923 |
| IC50 (binding) | = 1.5 uM | Inhibition of recombinant reverse transcriptase (RT) in cell-free Quan-T-RT assay system | ChEMBL. | 10617082 |
| IC50 (functional) | = 1.9 uM | Anti-HIV-1 activity of the compound against K1001 strain was determined in MT-4 cells by the MTT method | ChEMBL. | 14643315 |
| IC50 (functional) | = 1.9 uM | Anti-HIV-1 activity of the compound against K1001 strain was determined in MT-4 cells by the MTT method | ChEMBL. | 14643315 |
| IC50 (functional) | = 2.5 uM | Anti-HIV-1 activity of the compound against K103N strain in MT-4 cells by the MTT method | ChEMBL. | 14643315 |
| IC50 (functional) | = 2.5 uM | Anti-HIV-1 activity of the compound against Y181C strain, in MT-4 cells by the MTT method | ChEMBL. | 14643315 |
| IC50 (functional) | = 2.5 uM | Anti-HIV-1 activity of the compound against K103N strain in MT-4 cells by the MTT method | ChEMBL. | 14643315 |
| IC50 (functional) | = 2.5 uM | Anti-HIV-1 activity of the compound against Y181C strain, in MT-4 cells by the MTT method | ChEMBL. | 14643315 |
| IC50 (functional) | = 5.2 uM | In vitro antiviral activity against NNRT1-resistant L-697661R-IIIB (Y181C) HIV-1 variant | ChEMBL. | 9554867 |
| IC50 (binding) | = 6.66 uM | Inhibitory activity against HIV-1 reverse transcriptase (P236L) | ChEMBL. | 9748354 |
| IC50 (binding) | = 6.66 uM | Inhibitory activity against HIV-1 reverse transcriptase (P236L) | ChEMBL. | 9748354 |
| IC50 (binding) | = 8.3 uM | Inhibitory activity against Y181C mutant HIV-1 reverse transcriptase | ChEMBL. | 9554867 |
| IC50 (binding) | = 8.3 uM | Inhibitory activity against Y181C mutant HIV-1 reverse transcriptase | ChEMBL. | 9554867 |
| IC50 (binding) | = 8.32 uM | Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as template primer. | ChEMBL. | 10514284 |
| IC50 (binding) | = 8.32 uM | Inhibition of Reverse transcriptase (Y181C) using poly(rA)600:oligo(dT)10 as template primer. | ChEMBL. | 10514284 |
| IC50 (functional) | > 10 uM | In vitro antiviral activity against NNRT1-resistant DLVR-MF (P236L) HIV-1 variant | ChEMBL. | 9554867 |
| IC50 (functional) | > 10 uM | In vitro antiviral activity against NNRT1-resistant DLVR-IIIB (L100I) HIV-1 variant | ChEMBL. | 9554867 |
| IC50 (functional) | > 10 uM | Anti-HIV-1 activity of the compound against K103N+K1001 strain was determined in MT-4 cells by the MTT method | ChEMBL. | 14643315 |
| IC50 (functional) | > 10 uM | Anti-HIV-1 activity of the compound against K103N+Y181C strain was determined in MT-4 cells by the MTT method | ChEMBL. | 14643315 |
| IC50 (functional) | > 10 uM | Anti-HIV-1 activity of the compound against K103N+K1001 strain was determined in MT-4 cells by the MTT method | ChEMBL. | 14643315 |
| IC50 (functional) | > 10 uM | Anti-HIV-1 activity of the compound against K103N+Y181C strain was determined in MT-4 cells by the MTT method | ChEMBL. | 14643315 |
| IC50 (binding) | = 18 uM | Inhibitory activity against P236L mutant HIV-1 reverse transcriptase | ChEMBL. | 9554867 |
| IC50 (binding) | = 18 uM | Inhibition of Reverse transcriptase (P236L) using poly(rA)600:oligo(dT)10 as template primer. | ChEMBL. | 10514284 |
| IC50 (binding) | = 18 uM | Inhibitory activity against P236L mutant HIV-1 reverse transcriptase | ChEMBL. | 9554867 |
| IC50 (binding) | = 18 uM | Inhibition of Reverse transcriptase (P236L) using poly(rA)600:oligo(dT)10 as template primer. | ChEMBL. | 10514284 |
| IC50 (functional) | = 50 uM | Inhibitory activity against NNI-resistant HIV-1 strain A17 with Y181C mutation | ChEMBL. | 10999473 |
| IC50 (functional) | = 50 uM | Anti-HIV activity of the compound was determined by its ability to inhibit the replication of HIV-1 strain A17 (Y181C) in peripheral blood mononuclear cells (PBMC) | ChEMBL. | 10509923 |
| IC50 (functional) | = 50 uM | Ability to inhibit the replication of A17 (Y181C) strain of HIV-1 p24 antigen production in PBMC | ChEMBL. | 10617082 |
| IC50 (functional) | > 64 uM | Trypanocidal activity against nifurtimox-sensitive Trypanosoma cruzi Tulahuen CL2 infected in human MRC5 SV2 cells assessed as parasite growth inhibition after 168 hrs by beta-galactosidase assay | ChEMBL. | 25199582 |
| IC50 (functional) | > 64 uM | Antileishmanial activity against Leishmania infantum MHOM/MA (BE)/67 infected in primary peritoneal mouse macrophages assessed as reduction in parasite burdun | ChEMBL. | 25199582 |
| IC50 (functional) | > 64 uM | Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei brucei Squib427 assessed as reduction in parasite growth after 72 hrs | ChEMBL. | 25199582 |
| IC50 (functional) | = 64 uM | Antiplasmodial activity against chloroquine-resistant Plasmodium falciparum K1 infected in human O positive erythrocyte assessed as reduction in parasitemia after 72 hrs | ChEMBL. | 25199582 |
| IC50 (functional) | > 64 uM | Antitrypanocidal activity against suramin-sensitive Trypanosoma brucei rhodesiense STIB-900 assessed as reduction in parasite growth after 72 hrs | ChEMBL. | 25199582 |
| IC50 (binding) | = 85 uM | Inhibition of malate dehydrogenase(MDH) | ChEMBL. | 14521410 |
| IC50 (binding) | = 90 uM | Compound was tested for the inhibition of beta-lactamase | ChEMBL. | 14521410 |
| IC50 (functional) | > 100 uM | Inhibitory activity against NNI-resistant HIV-1 strain A17 with Y181C,K103N mutation | ChEMBL. | 10999473 |
| IC50 (functional) | > 100 uM | Anti-HIV activity of the compound was determined by its ability to inhibit the replication of HIV-1 strain A17 variant (Y181C,K103N) in peripheral blood mononuclear cells (PBMC) | ChEMBL. | 10509923 |
| IC50 (functional) | > 100 uM | Ability to inhibit the replication of A17 variant (Y181C,K103N) strain of HIV-1 p24 antigen production in PBMC | ChEMBL. | 10617082 |
| IC50 (binding) | = 225 uM | Compound was tested for the inhibition of Chymotrypsinogen | ChEMBL. | 14521410 |
| IC90 (functional) | = 37 nM | Antiviral activity was evaluated for the inhibition of wild-type RF strain of HIV-1 in an in vitro enzyme assay. | ChEMBL. | 10821714 |
| IC90 (functional) | = 1000 nM | Antiviral activity against HIV-1 K103N mutant virus. | ChEMBL. | 10821714 |
| IC90 (functional) | = 1406 nM | Effect of human plasma protein binding on antiviral efficacy. | ChEMBL. | 10821714 |
| IC90 (functional) | = 1406 nM | Effect of human plasma protein binding on antiviral efficacy. | ChEMBL. | 10821714 |
| IC90 (functional) | = 38000 nM | Antiviral activity toward K103N mutant HIV-1 virus as protein binding adjusted (PB adj). | ChEMBL. | 10821714 |
| Inhibition (binding) | Inhibition of ABCB1 activity | ChEMBL. | 21189339 | |
| Inhibition (binding) | Inhibition of BCRP activity | ChEMBL. | 21189339 | |
| Inhibition (binding) | = -15.37 % | Inhibition of human FAAH at 1 uM | ChEMBL. | 19850474 |
| Inhibition (binding) | = 98 % | In vitro inhibition of HIV-1 reverse transcriptase at 100 uM. | ChEMBL. | 8978855 |
| Inhibition (binding) | = 98 % | In vitro inhibition of HIV-1 reverse transcriptase at 100 microM | ChEMBL. | 7684450 |
| Inhibition (binding) | = 98 % | In vitro inhibition of HIV-1 reverse transcriptase at 100 uM. | ChEMBL. | 8978855 |
| Inhibition (binding) | = 98 % | In vitro inhibition of HIV-1 reverse transcriptase at 100 microM | ChEMBL. | 7684450 |
| Ki (binding) | uM | Binding affinity against HIV reverse transcriptase (Estimated Ki) | ChEMBL. | 10999473 |
| Ki (binding) | ND 0 uM | Binding affinity against HIV reverse transcriptase (Estimated Ki) | ChEMBL. | 10999473 |
| mechanism based inhibition (ADMET) | Mechanism based inhibition of human cytochrome P450 3A4 | LITERATURE. | 16248836 | |
| Metabolism (ADMET) | = 144 pM min-1 | In vitro metabolism of the compound in human liver microsomes | ChEMBL. | 9685236 |
| Metabolism (ADMET) | = 144 pM min-1 | In vitro metabolism of the compound in human liver microsomes | ChEMBL. | 9685236 |
| ND (functional) | 0 | Compound was evaluated for antiviral activity against L100I mutant virus; ND is Not Determined. | ChEMBL. | 10821714 |
| Partition ratio (ADMET) | = 41 | Mechanism based inhibition of human cytochrome P450 3A4, partition ratio | LITERATURE. | 16248836 |
| Potency (functional) | 10.691 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | 11.9955 uM | PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] | ChEMBL. | No reference |
| Potency (functional) | = 14.1254 um | PUBCHEM_BIOASSAY: qHTS for inhibitors of ROR gamma transcriptional activity. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 14.3818 uM | PUBCHEM_BIOASSAY: S16 Schwann cell PMP22 intronic element firefly luciferase assay. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 26.8325 uM | PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) | ChEMBL. | No reference |
| Potency (functional) | 56.2341 uM | PUBCHEM_BIOASSAY: Inhibitors of the vitamin D receptor (VDR): qHTS. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504855] | ChEMBL. | No reference |
| Ratio CC50/EC50 (functional) | > 50 | Selectivity index, ratio of CC50 for human MT4 cells to EC50 for HIV1 3B | ChEMBL. | 18267363 |
| Ratio CC50/EC50 (functional) | > 550 | Selectivity index, ratio of CC50 for human MT4 cells to EC50 for HIV1 LAI | ChEMBL. | 17223230 |
| Selectivity index (functional) | > 300 | Ratio of CC50 and EC50 of the compound against wild type human immunodeficiency virus type 1 LAI strain | ChEMBL. | 15771449 |
| Selectivity index (functional) | > 3000 | Selectivity Index of the compound (CC50:EC50 Ratio) | ChEMBL. | 11931611 |
| T1/2 (ADMET) | = 10.8 min | Half life of the parent compound upon microsomal incubation in the presence of hepatic microsomal cytochrome P450. | ChEMBL. | 10514284 |
| T1/2 (ADMET) | = 10.8 min | Half life of the compound upon microsomal incubation | ChEMBL. | 8978855 |
| T1/2 beta (ADMET) | = 1 hr | Apparent terminal disposition half life determined by in vitro liver microsome assay at iv dose of 14 mg/kg | ChEMBL. | 10514284 |
| T1/2 beta (ADMET) | = 1 hr | Apparent terminal disposition half life determined by in vitro liver microsome assay at peroral dose of 15 mg/kg. | ChEMBL. | 10514284 |
| Vss (ADMET) | = 1.21 l kg-1 | Steady state volume of distribution (VSS) determined against male Sprague-Dawley rats at an iv dose of 14 mg/kg | ChEMBL. | 10514284 |
| Vss (binding) | = 1.21 l kg-1 | Steady state volume of distribution (VSS) determined against male Sprague-Dawley rats at an peroral dose of 15 mg/kg. | ChEMBL. | 10514284 |
Phenotypes
Whole-cell/tissue/organism interactions
| Species name | Source | Reference | Is orphan |
|---|---|---|---|
| Plasmodium falciparum | ChEMBL23 | ||
| Homo sapiens | ChEMBL23 | 10999473 | |
| Plasmodium yoelii | 18212104 |
Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.
Annotated phenotypes:
We have no manually annotated phenotypes for this drug.
What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by
drugs, or by genetic manipulation of cells (e.g. gene knockouts or
knockdowns) is manually curated from the literature. These
descriptions help to describe the potential of the target for drug
development. If no information is available for this gene or if the
information is incomplete, this may mean that i) the papers
containing this information either appeared after the curation
effort for this organism was carried out or they were inadvertently
missed by curators; or that ii) the curation effort for this
organism has not yet started.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.
External resources for this compound
Bibliographic References
29 literature references were collected for this gene.
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