Detailed information for compound 235696

Basic information

Technical information
  • TDR Targets ID: 235696
  • Name: ethyl 3-[3-[(4-chlorophenyl)carbamoylamino]-2 -oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propa noate
  • MW: 504.965 | Formula: C27H25ClN4O4
  • H donors: 2 H acceptors: 3 LogP: 4.25 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)CCN1C(=O)C(NC(=O)Nc2ccc(cc2)Cl)N=C(c2c1cccc2)c1ccccc1
  • InChi: 1S/C27H25ClN4O4/c1-2-36-23(33)16-17-32-22-11-7-6-10-21(22)24(18-8-4-3-5-9-18)30-25(26(32)34)31-27(35)29-20-14-12-19(28)13-15-20/h3-15,25H,2,16-17H2,1H3,(H2,29,31,35)
  • InChiKey: RPKQBKQWBFVFJM-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[3-[[(4-chloroanilino)-oxomethyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid ethyl ester
  • 3-[3-[(4-chlorophenyl)carbamoylamino]-2-keto-5-phenyl-3H-1,4-benzodiazepin-1-yl]propionic acid ethyl ester
  • 3-[3-[[[(4-chlorophenyl)amino]-oxomethyl]amino]-2-oxo-5-phenyl-3H-1,4-benzodiazepin-1-yl]propanoic acid ethyl ester

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Cholecystokinin A receptor Starlite/ChEMBL References
Homo sapiens cholecystokinin B receptor Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Brugia malayi hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_132882 All targets in OG5_132882
Brugia malayi sulfakinin receptor protein Get druggable targets OG5_132882 All targets in OG5_132882
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Cholecystokinin A receptor   444 aa 385 aa 28.6 %
Echinococcus multilocularis serotonin receptor Cholecystokinin A receptor   444 aa 468 aa 22.4 %
Echinococcus granulosus rhodopsin orphan GPCR Cholecystokinin A receptor   444 aa 363 aa 19.6 %
Schistosoma japonicum IPR000276,Rhodopsin-like GPCR superfamily,domain-containing Cholecystokinin A receptor   444 aa 374 aa 24.6 %
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor Cholecystokinin A receptor   444 aa 383 aa 21.7 %
Schistosoma mansoni biogenic amine (5HT) receptor Cholecystokinin A receptor   444 aa 362 aa 28.2 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 403 aa 24.1 %
Schistosoma japonicum ko:K04136 adrenergic receptor, alpha 1b, putative Cholecystokinin A receptor   444 aa 379 aa 24.8 %
Schistosoma japonicum ko:K04145 dopamine receptor D2, putative Cholecystokinin A receptor   444 aa 395 aa 24.6 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 399 aa 23.3 %
Echinococcus granulosus g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.5 %
Echinococcus multilocularis g protein coupled receptor Cholecystokinin A receptor   444 aa 396 aa 23.2 %
Echinococcus multilocularis orexin receptor type 2 Cholecystokinin A receptor   444 aa 362 aa 22.4 %
Schistosoma mansoni amine GPCR Cholecystokinin A receptor   444 aa 412 aa 26.2 %
Schistosoma mansoni rhodopsin-like orphan GPCR Cholecystokinin A receptor   444 aa 380 aa 24.2 %
Schistosoma japonicum ko:K04135 adrenergic receptor, alpha 1a, putative Cholecystokinin A receptor   444 aa 364 aa 28.6 %
Echinococcus granulosus orexin receptor type 2 Cholecystokinin A receptor   444 aa 366 aa 23.5 %
Schistosoma japonicum FMRFamide receptor, putative Cholecystokinin A receptor   444 aa 363 aa 21.2 %
Echinococcus multilocularis neuropeptides capa receptor Cholecystokinin A receptor   444 aa 400 aa 21.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0065 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0261 0.4161 0.4161
Loa Loa (eye worm) alcohol dehydrogenase class III 0.0536 1 1
Echinococcus granulosus mitochondrial trans 2 enoyl coenzyme A reductase 0.0065 0 0.5
Trypanosoma brucei oxidoreductase, putative 0.0065 0 0.5
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0536 1 1
Trypanosoma cruzi oxidoreductase, putative 0.0065 0 0.5
Leishmania major oxidoreductase-like protein 0.0065 0 0.5
Mycobacterium ulcerans zinc-containing alcohol dehydrogenase NAD-dependent AdhB 0.0536 1 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0065 0 0.5
Mycobacterium tuberculosis Possible zinc-containing alcohol dehydrogenase NAD dependent AdhB 0.0471 0.8612 0.8612
Toxoplasma gondii Zn-containing alcohol dehydrogenase 0.0536 1 1
Leishmania major NADP-dependent alcohol dehydrogenase, putative 0.0065 0 0.5
Trypanosoma cruzi oxidoreductase, putative 0.0065 0 0.5
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0065 0 0.5
Leishmania major d-xylulose reductase, putative 0.0065 0 0.5
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.0065 0 0.5
Leishmania major quinone oxidoreductase, putative 0.0065 0 0.5
Brugia malayi hypothetical protein 0.0261 0.4161 0.4161
Entamoeba histolytica NADP-dependent alcohol dehydrogenase, putative 0.0065 0 0.5
Entamoeba histolytica NADP-dependent alcohol dehydrogenase 0.0065 0 0.5
Wolbachia endosymbiont of Brugia malayi NADPH:quinone reductase 0.0065 0 0.5
Trypanosoma cruzi nuclear receptor binding factor, putative 0.0065 0 0.5
Brugia malayi sulfakinin receptor protein 0.0261 0.4161 0.4161
Trypanosoma brucei oxidoreductase, putative 0.0065 0 0.5
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase (E subunit) AdhE1 0.0471 0.8612 0.8612
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0065 0 0.5
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase AdhE2 0.0536 1 1
Mycobacterium ulcerans zinc-type alcohol dehydrogenase AdhD 0.0536 1 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0065 0 0.5
Leishmania major zinc binding dehydrogenase-like protein 0.0065 0 0.5
Mycobacterium leprae Probable S-nitrosomycothiol reductase MscR 0.0536 1 1
Leishmania major oxidoreductase, putative 0.0065 0 0.5
Onchocerca volvulus Putative alcohol dehydrogenase 0.0536 1 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0065 0 0.5
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0065 0 0.5
Mycobacterium tuberculosis Probable zinc-type alcohol dehydrogenase AdhD (aldehyde reductase) 0.0536 1 1
Echinococcus multilocularis mitochondrial trans 2 enoyl coenzyme A reductase 0.0065 0 0.5
Mycobacterium ulcerans zinc-dependent alcohol dehydrogenase 0.0536 1 1
Trypanosoma cruzi NADP-dependent alcohol hydrogenase, putative 0.0065 0 0.5
Schistosoma mansoni alcohol dehydrogenase 0.0536 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.0059 uM Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor ChEMBL. 8277510
IC50 (binding) = 0.0059 uM Inhibition of binding of [125I]-CCK-8 to the cholecystokinin type B receptor ChEMBL. 8277510
IC50 (binding) = 0.49 uM Inhibition of binding of [125I]-CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue ChEMBL. 8277510
IC50 (binding) = 0.49 uM Inhibition of binding of [125I]-CCK-8 to cholecystokinin type A receptor in rat pancreatic tissue ChEMBL. 8277510
Selectivity ratio (binding) = 204 Selectivity ratio between CCK-B and CCK-A receptor ChEMBL. 8277510

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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