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  


Substructure search Similarity search

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
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
Schistosoma mansoni hypothetical protein 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis aldo-keto reductase, putative 0.0101 1 1
Onchocerca volvulus 0.0101 1 1
Toxoplasma gondii aldose reductase, putative 0.0101 1 1
Leishmania major aldo-keto reductase-like protein 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
Mycobacterium leprae Conserved hypothetical protein 0.0072 0.5922 0.5922
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0101 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0101 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 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
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0101 1 1
Schistosoma mansoni hypothetical protein 0.01 0.9799 0.9799
Schistosoma mansoni pol-related 0.0101 1 1
Echinococcus multilocularis aldo keto reductase 0.0101 1 1
Loa Loa (eye worm) oxidoreductase 0.0101 1 1
Plasmodium falciparum aldo-keto reductase, putative 0.0029 0 0.5
Echinococcus granulosus aldo keto reductase 0.0101 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0101 1 1
Onchocerca volvulus 0.0101 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0101 1 1
Schistosoma mansoni aldo-keto reductase 0.0101 1 1
Entamoeba histolytica aldose reductase, putative 0.0101 1 1
Entamoeba histolytica aldose reductase, putative 0.0101 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0101 1 1
Echinococcus granulosus hypothetical protein 0.0101 1 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0101 1 1
Entamoeba histolytica aldose reductase, putative 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
Schistosoma mansoni aldo-keto reductase 0.0101 1 1
Echinococcus granulosus aldo keto reductase 0.0101 1 1
Echinococcus granulosus aldo keto reductase 0.0101 1 1
Trypanosoma cruzi aldo-keto reductase 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
Giardia lamblia Aldose reductase 0.0101 1 0.5
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 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
Leishmania major prostaglandin f synthase, putative 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
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0101 1 1
Loa Loa (eye worm) oxidoreductase 0.0101 1 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0101 1 1
Mycobacterium ulcerans oxidoreductase 0.0101 1 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0101 1 1
Onchocerca volvulus 0.0101 1 1
Onchocerca volvulus 0.0101 1 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0101 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0101 1 1
Giardia lamblia Aldose reductase 0.0101 1 0.5
Echinococcus multilocularis aldo keto reductase 0.0101 1 1
Loa Loa (eye worm) hypothetical protein 0.0101 1 1
Plasmodium falciparum aldehyde reductase, putative 0.0029 0 0.5
Echinococcus multilocularis aldo keto reductase 0.0101 1 1
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0101 1 1
Echinococcus multilocularis aldehyde reductase 0.0072 0.5922 0.5922
Trichomonas vaginalis aldo-keto 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
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0101 1 1
Onchocerca volvulus 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
Trypanosoma cruzi aldo/keto reductase, putative 0.0101 1 1
Trypanosoma brucei RNA helicase, putative 0.01 0.9799 0.9799
Trichomonas vaginalis aldo/keto reductase, putative 0.0101 1 1
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0101 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0101 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0101 1 1
Echinococcus multilocularis aldo keto reductase 0.0101 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0101 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0101 1 1
Loa Loa (eye worm) oxidoreductase 0.0101 1 1
Onchocerca volvulus 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 granulosus aldehyde reductase 0.0072 0.5922 0.5922
Trypanosoma brucei prostaglandin f synthase 0.0101 1 1
Trypanosoma brucei aldo-keto reductase, putative 0.0101 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0101 1 1
Plasmodium vivax aldehyde reductase, putative 0.0029 0 0.5
Loa Loa (eye worm) oxidoreductase 0.0101 1 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0101 1 1

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.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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