Detailed information for compound 334609
Basic information
Technical information
- TDR Targets ID: 334609
- Name: Benzoic acid, 4-[2-(11-ethyl-6,11-dihydro-5-m ethyl-6-oxo-5H-dipyrido[2,3-e:3',2'-b][1,4]di azepin-8-yl)ethoxy]-
- MW: 418.445 | Formula: C23H22N4O4
-
H donors: 1
H acceptors: 5
LogP: 3.05
Rotable bonds: 6
Rule of 5 violations (Lipinski): 1 - SMILES: CCn1c2ncc(cc2c(=O)n(c2c1nccc2)C)CCOc1ccc(cc1)C(=O)O
- InChi: 1S/C23H22N4O4/c1-3-27-20-18(22(28)26(2)19-5-4-11-24-21(19)27)13-15(14-25-20)10-12-31-17-8-6-16(7-9-17)23(29)30/h4-9,11,13-14H,3,10,12H2,1-2H3,(H,29,30)
- InChiKey: KZFWFFCAGSLUEX-UHFFFAOYSA-N
Network
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Synonyms
- AIDS-314086
- AIDS314086
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 |
|---|---|---|---|
| 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 congolense | RNA helicase, putative | 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 |
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 |
|---|---|---|---|---|
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0101 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0101 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0101 | 1 | 1 |
| Plasmodium falciparum | aldo-keto reductase, putative | 0.0029 | 0 | 0.5 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0101 | 1 | 1 |
| Onchocerca volvulus | 0.0101 | 1 | 1 | |
| Mycobacterium ulcerans | oxidoreductase | 0.0101 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0101 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0101 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0101 | 1 | 1 |
| Leishmania major | aldo-keto reductase-like protein | 0.0101 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0101 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0101 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.0101 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0101 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0101 | 1 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0101 | 1 | 1 |
| Giardia lamblia | Aldose reductase | 0.0101 | 1 | 0.5 |
| Entamoeba histolytica | aldose reductase, putative | 0.0101 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0101 | 1 | 1 |
| Onchocerca volvulus | 0.0101 | 1 | 1 | |
| Echinococcus granulosus | aldo keto reductase | 0.0101 | 1 | 1 |
| Trypanosoma brucei | prostaglandin f synthase | 0.0101 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0101 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0101 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0101 | 1 | 1 |
| Trypanosoma cruzi | aldo/keto reductase, putative | 0.0101 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0101 | 1 | 1 |
| Mycobacterium leprae | PROBABLE OXIDOREDUCTASE | 0.0101 | 1 | 1 |
| Plasmodium falciparum | aldehyde reductase, putative | 0.0029 | 0 | 0.5 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0101 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0101 | 1 | 1 |
| Trypanosoma brucei | aldo-keto reductase, putative | 0.0101 | 1 | 1 |
| Echinococcus granulosus | aldehyde reductase | 0.0072 | 0.5922 | 0.5922 |
| Echinococcus granulosus | hypothetical protein | 0.0101 | 1 | 1 |
| Onchocerca volvulus | 0.0101 | 1 | 1 | |
| Onchocerca volvulus | 0.0101 | 1 | 1 | |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0101 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0101 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0101 | 1 | 1 |
| Plasmodium vivax | oxidoreductase, aldo/keto reductase domain containing protein | 0.0029 | 0 | 0.5 |
| Echinococcus multilocularis | aldo keto reductase | 0.0101 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0101 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0101 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0101 | 1 | 1 |
| Loa Loa (eye worm) | oxidoreductase | 0.0101 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0101 | 1 | 1 |
| Schistosoma mansoni | aldo-keto reductase | 0.0101 | 1 | 1 |
| Toxoplasma gondii | aldose reductase, putative | 0.0101 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0101 | 1 | 1 |
| Trypanosoma brucei | RNA helicase, putative | 0.01 | 0.9799 | 0.9799 |
| Loa Loa (eye worm) | oxidoreductase | 0.0101 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0101 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0101 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0101 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0101 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0101 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0101 | 1 | 1 |
| Entamoeba histolytica | aldose reductase, putative | 0.0101 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0101 | 1 | 1 |
| Schistosoma mansoni | pol-related | 0.0101 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0101 | 1 | 1 |
| Trichomonas vaginalis | dihydrodiol dehydrogenase, putative | 0.0101 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0101 | 1 | 1 |
| Echinococcus multilocularis | aldehyde reductase | 0.0072 | 0.5922 | 0.5922 |
| Leishmania major | prostaglandin f2-alpha synthase/D-arabinose dehydrogenase | 0.0101 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0101 | 1 | 1 |
| Mycobacterium leprae | Conserved hypothetical protein | 0.0072 | 0.5922 | 0.5922 |
| Loa Loa (eye worm) | hypothetical protein | 0.0101 | 1 | 1 |
| Onchocerca volvulus | 0.0101 | 1 | 1 | |
| Schistosoma mansoni | hypothetical protein | 0.01 | 0.9799 | 0.9799 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0101 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0101 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0101 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0101 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase | 0.0101 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0101 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0101 | 1 | 1 |
| Trichomonas vaginalis | aldo/keto reductase, putative | 0.0101 | 1 | 1 |
| Trichomonas vaginalis | aldo-keto reductase, putative | 0.0101 | 1 | 1 |
| Leishmania major | prostaglandin f synthase, putative | 0.0101 | 1 | 1 |
| Trypanosoma cruzi | aldo-keto reductase | 0.0101 | 1 | 1 |
| Brugia malayi | oxidoreductase, aldo/keto reductase family protein | 0.0101 | 1 | 1 |
| Echinococcus granulosus | aldo keto reductase family 1 member B4 | 0.0101 | 1 | 1 |
| Leishmania major | aldehyde reductase, putative,oxidoreductase, putative | 0.0101 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase | 0.0101 | 1 | 1 |
| Onchocerca volvulus | 0.0101 | 1 | 1 | |
| Loa Loa (eye worm) | oxidoreductase | 0.0101 | 1 | 1 |
| Echinococcus multilocularis | aldo keto reductase family 1, member B4 | 0.0101 | 1 | 1 |
| Plasmodium vivax | aldehyde reductase, putative | 0.0029 | 0 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| EC50 (binding) | = 3.3 nM | Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay | ChEMBL. | 16107158 |
| EC50 (binding) | = 3.3 nM | Effective concentration towards HIV-1 wild type reverse transcriptase activity by 50% measured in cellular assay | ChEMBL. | 16107158 |
| EC50 (binding) | = 162 nM | Effective concentration of the compound towards HIV-1 K103N/Y181C mutant reverse transcriptase activity by 50% measured in cellular assay | ChEMBL. | 16107158 |
| EC50 (binding) | = 162 nM | Effective concentration of the compound towards HIV-1 K103N/Y181C mutant reverse transcriptase activity by 50% measured in cellular assay | ChEMBL. | 16107158 |
| IC50 (binding) | = 95 nM | Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C | ChEMBL. | 16107158 |
| IC50 (binding) | = 95 nM | Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 wild type reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C | ChEMBL. | 16107158 |
| IC50 (binding) | = 4480 nM | Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C | ChEMBL. | 16107158 |
| IC50 (binding) | = 4480 nM | Inhibitory activity of compound dissolved in DMSO was determined against HIV-1 (K103N/Y181C) mutant reverse transcriptase (1-2 nM) by using [3H]-dGTP (71 nM) as substrate, 50 mM Tris/HCl buffer, pH 7.8, incubated for 1 h at 37 degrees C | ChEMBL. | 16107158 |
| T1/2 (ADMET) | = 76 min | Phase-1 oxidative metabolic stability of the compound determined in male human liver microsomes measured as half-life at starting concentration of 10 uM and 2.5 mM NaDPH as cofactor | ChEMBL. | 16107158 |
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: CHEMBL193125
- PubChem: 5279257
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.