Detailed information for compound 49708
Basic information
Technical information
- TDR Targets ID: 49708
- Name: N-methyl-N-[2-[4-[3-(propan-2-ylamino)pyridin -2-yl]piperazine-1-carbonyl]-1H-indol-5-yl]me thanesulfonamide
- MW: 470.588 | Formula: C23H30N6O3S
-
H donors: 2
H acceptors: 4
LogP: 2.63
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CC(Nc1cccnc1N1CCN(CC1)C(=O)c1cc2c([nH]1)ccc(c2)N(S(=O)(=O)C)C)C
- InChi: 1S/C23H30N6O3S/c1-16(2)25-20-6-5-9-24-22(20)28-10-12-29(13-11-28)23(30)21-15-17-14-18(7-8-19(17)26-21)27(3)33(4,31)32/h5-9,14-16,25-26H,10-13H2,1-4H3
- InChiKey: NKQOPJRPIQXYNT-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- N-[2-[4-[3-(isopropylamino)-2-pyridyl]piperazine-1-carbonyl]-1H-indol-5-yl]-N-methyl-methanesulfonamide
- N-[2-[[4-[3-(isopropylamino)-2-pyridyl]-1-piperazinyl]-oxomethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide
- N-methyl-N-[2-[4-[3-(propan-2-ylamino)pyridin-2-yl]piperazin-1-yl]carbonyl-1H-indol-5-yl]methanesulfonamide
- 147920-19-2
- 1-(5-((N-(methyl)methylsulfonylamino)-2-indolyl)carbonyl)-4-(3-(isopropylamino)-2-pyridinyl)piperazine
- 1-[5-[[N-(methyl)methylsulfonylamino]-2-indolyl]carbonyl]-4-[3-(isopropylamino)-2-pyridinyl]piperazine
- AIDS-005066
- AIDS005066
- 5- or 6-Substituted Indole BHAP analogue 24
- Piperazine, 1-Pyridine, 5-Indolyl deriv.
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| 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 |
|---|---|---|---|
| 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 |
| 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 |
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.2005 | 1 | 1 |
| Schistosoma mansoni | ecdysone-induced protein 78c (dr-78) | 0.1059 | 0.1071 | 0.1071 |
| Onchocerca volvulus | Steroid hormone receptor family member cnr14 homolog | 0.2005 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.2005 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 nuclear receptor protein | 0.2005 | 1 | 1 |
| Echinococcus multilocularis | Nuclear hormone receptor family member nhr 41 | 0.2005 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.2005 | 1 | 1 |
| Echinococcus multilocularis | COUP TF:Svp nuclear hormone receptor | 0.2005 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor subfamily 1 group D | 0.1059 | 0.1071 | 0.1071 |
| Brugia malayi | Nuclear hormone receptor family member nhr-19 | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-3 | 0.2005 | 1 | 1 |
| Brugia malayi | nuclear receptor NHR-88 | 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 | ecdysone induced protein 78C | 0.2005 | 1 | 1 |
| Echinococcus granulosus | FTZ F1 nuclear receptor protein | 0.2005 | 1 | 1 |
| Schistosoma mansoni | nuclear hormone receptor | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-14 | 0.2005 | 1 | 1 |
| Schistosoma mansoni | retinoid-x-receptor (RXR) | 0.1059 | 0.1071 | 0.1071 |
| Loa Loa (eye worm) | hypothetical protein | 0.2005 | 1 | 1 |
| Echinococcus granulosus | nuclear receptor 2DBD gamma | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1059 | 0.1071 | 0.1071 |
| Echinococcus multilocularis | thyroid hormone receptor alpha | 0.2005 | 1 | 1 |
| Echinococcus multilocularis | FTZ F1 alpha | 0.2005 | 1 | 1 |
| Echinococcus granulosus | retinoic acid receptor rxr beta a | 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 | hepatocyte nuclear factor 4 alpha | 0.2005 | 1 | 1 |
| Onchocerca volvulus | Bile acid receptor homolog | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2005 | 1 | 1 |
| Echinococcus multilocularis | nuclear receptor 2DBD gamma | 0.2005 | 1 | 1 |
| Brugia malayi | Ligand-binding domain of nuclear hormone receptor family protein | 0.2005 | 1 | 1 |
| Schistosoma mansoni | RAR-like nuclear receptor | 0.2005 | 1 | 1 |
| Brugia malayi | nuclear hormone receptor | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1059 | 0.1071 | 0.1071 |
| Schistosoma mansoni | Tr4/Tr2 (homologue) | 0.2005 | 1 | 1 |
| Brugia malayi | nuclear receptor RXR | 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 |
| Echinococcus granulosus | nuclear receptor subfamily 1 group D | 0.1059 | 0.1071 | 0.1071 |
| Onchocerca volvulus | 0.2005 | 1 | 1 | |
| Brugia malayi | Nuclear hormone receptor family member nhr-40 | 0.2005 | 1 | 1 |
| Schistosoma mansoni | thyroid hormone receptor | 0.2005 | 1 | 1 |
| 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 |
| 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 |
| Schistosoma mansoni | thyroid hormone receptor | 0.2005 | 1 | 1 |
| Echinococcus granulosus | COUP TF:Svp nuclear hormone receptor | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-25 | 0.2005 | 1 | 1 |
| Schistosoma mansoni | photoreceptor-specific nuclear receptor related | 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 | Nuclear hormone receptor-like 1 | 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 |
| Schistosoma mansoni | nuclear receptor 2DBD-gamma | 0.2005 | 1 | 1 |
| Brugia malayi | steroid hormone receptor | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor-like 1 | 0.1059 | 0.1071 | 0.1071 |
| 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 | 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 |
| Brugia malayi | hypothetical protein | 0.1059 | 0.1071 | 0.1071 |
| Schistosoma mansoni | FTZ-F1 nuclear receptor-like protein | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-1 | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor-like 1 | 0.1059 | 0.1071 | 0.1071 |
| Schistosoma mansoni | coup transcription factor | 0.2005 | 1 | 1 |
| Echinococcus multilocularis | hepatocyte nuclear factor 4 alpha | 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-25 | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-41 | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.1059 | 0.1071 | 0.1071 |
| Brugia malayi | photoreceptor-specific nuclear receptor | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | nuclear hormone receptor family member nhr-31 | 0.2005 | 1 | 1 |
| Brugia malayi | Nuclear hormone receptor family member nhr-49 | 0.2005 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 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 |
|---|---|---|---|---|
| CC50 (functional) | > 10 uM | Cytotoxic concentration against MT-2 cells | ChEMBL. | 7684450 |
| CC50 (functional) | > 10 uM | Cytotoxic concentration against PBMC cells | ChEMBL. | 7684450 |
| CC50 (functional) | > 10 uM | Cytotoxic concentration against MT-2 cells | ChEMBL. | 7684450 |
| ED50 (functional) | = 0.001 uM | Inhibition of HIV-1 D34 replication in human peripheral blood mononuclear cells. | ChEMBL. | 7684450 |
| IC50 (binding) | = 5.6 uM | In vitro inhibition of HIV-1 reverse transcriptase | ChEMBL. | 7684450 |
| IC50 (binding) | = 5.6 uM | In vitro inhibition of HIV-1 reverse transcriptase | ChEMBL. | 7684450 |
| Inhibition (binding) | = 95 % | In vitro inhibition of HIV-1 reverse transcriptase at 100 microM | ChEMBL. | 7684450 |
| Inhibition (binding) | = 95 % | In vitro inhibition of HIV-1 reverse transcriptase at 100 microM | ChEMBL. | 7684450 |
Phenotypes
Whole-cell/tissue/organism interactions
We have no records of whole-cell/tissue assays done with this compound
What does this mean?
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
- ChEMBL: CHEMBL34542
- PubChem: 454735
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.