Detailed information for compound 155039

Basic information

Technical information
  • TDR Targets ID: 155039
  • Name: (2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dich lorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro -1,4-benzodiazepin-5-yl]acetic acid
  • MW: 581.874 | Formula: C30H23Cl3N2O4
  • H donors: 2 H acceptors: 3 LogP: 4.37 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@H]([C@]1(NCC(=O)N(c2c1cccc2)Cc1c(Cl)cccc1Cl)c1ccccc1)Oc1cccc(c1)Cl
  • InChi: 1S/C30H23Cl3N2O4/c31-20-10-6-11-21(16-20)39-28(29(37)38)30(19-8-2-1-3-9-19)23-12-4-5-15-26(23)35(27(36)17-34-30)18-22-24(32)13-7-14-25(22)33/h1-16,28,34H,17-18H2,(H,37,38)/t28-,30+/m1/s1
  • InChiKey: CSEUMOSCUZUMNY-DGPALRBDSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-(3-chlorophenoxy)-2-[(5S)-1-[(2,6-dichlorophenyl)methyl]-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]ethanoic acid
  • (2S)-2-(3-chlorophenoxy)-2-[(5S)-1-(2,6-dichlorobenzyl)-2-keto-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens endothelin receptor type B Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 GTP-binding protein alpha subunit, gna, putative 0.0028 0.0126 0.028
Trichomonas vaginalis GTP-binding protein (z) alpha subunit, gnaz, putative 0.0028 0.0126 0.028
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0028 0.0126 0.0126
Brugia malayi Latrophilin receptor protein 2 0.0084 0.1016 0.1016
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0028 0.0126 0.0126
Schistosoma mansoni GTP-binding protein alpha subunit 0.0028 0.0126 0.0126
Trichomonas vaginalis glutaminase, putative 0.0289 0.4275 1
Loa Loa (eye worm) TAR-binding protein 0.0197 0.2821 0.2821
Schistosoma mansoni GTP-binding protein (I) alpha subunit gnai 0.0028 0.0126 0.0126
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0028 0.0126 0.0126
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0649 1 1
Loa Loa (eye worm) glutaminase 0.0289 0.4275 0.4275
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0028 0.0126 0.0126
Onchocerca volvulus 0.0028 0.0126 0.0206
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0028 0.0126 0.0126
Schistosoma mansoni tar DNA-binding protein 0.0197 0.2821 0.2821
Brugia malayi DKFZp564C0469 protein 0.002 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0181 0.2564 0.2564
Loa Loa (eye worm) hypothetical protein 0.002 0.0006 0.0006
Brugia malayi guanine nucleotide-binding protein alpha-7 subunit, putative 0.0028 0.0126 0.0126
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0028 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0028 0.0126 0.0126
Trypanosoma brucei PAB1-binding protein , putative 0.0077 0.0907 1
Brugia malayi hypothetical protein 0.0077 0.0907 0.0907
Echinococcus multilocularis mothers against decapentaplegic 5 0.0033 0.0212 0.0212
Entamoeba histolytica G protein alpha subunit, putative 0.0028 0.0126 1
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0028 0.0126 0.0126
Echinococcus granulosus expressed protein 0.0028 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0028 0.0126 0.0126
Loa Loa (eye worm) RNA binding protein 0.0197 0.2821 0.2821
Loa Loa (eye worm) MH2 domain-containing protein 0.0033 0.0212 0.0212
Echinococcus multilocularis Smad4 0.0033 0.0212 0.0212
Echinococcus multilocularis tar DNA binding protein 0.0197 0.2821 0.2821
Toxoplasma gondii ATPase, AAA family protein 0.002 0.0006 0.0071
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0028 0.0126 0.0126
Schistosoma mansoni chromosome transmission fidelity factor 0.002 0.0006 0.0006
Mycobacterium ulcerans glutaminase 0.0289 0.4275 1
Treponema pallidum DNA ligase (lig) 0.002 0.0006 0.5
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0084 0.1016 0.1016
Chlamydia trachomatis DNA ligase 0.002 0.0006 0.5
Brugia malayi hypothetical protein 0.002 0.0006 0.0006
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0035 0.0232 0.0232
Loa Loa (eye worm) hypothetical protein 0.002 0.0006 0.0006
Brugia malayi MH1 domain containing protein 0.0033 0.0212 0.0212
Brugia malayi GTP-binding regulatory protein alpha chain - starfish, putative 0.0028 0.0126 0.0126
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0649 1 1
Schistosoma mansoni topbp1 0.002 0.0006 0.0006
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0028 0.0126 0.0126
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0028 0.0126 0.0126
Leishmania major hypothetical protein, conserved 0.0077 0.0907 0.5
Echinococcus granulosus smad 0.0033 0.0212 0.0212
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0649 1 1
Schistosoma mansoni glutaminase 0.0289 0.4275 0.4275
Brugia malayi RNA recognition motif domain containing protein 0.0197 0.2821 0.2821
Giardia lamblia Replication factor C, subunit 1 0.002 0.0006 0.5
Schistosoma mansoni hypothetical protein 0.0084 0.1016 0.1016
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0405 0.6125 1
Brugia malayi RNA binding protein 0.0197 0.2821 0.2821
Brugia malayi guanine nucleotide-binding protein G-o protein alpha subunit 0.0028 0.0126 0.0126
Loa Loa (eye worm) heterotrimeric G protein alpha subunit 0.0028 0.0126 0.0126
Schistosoma mansoni tar DNA-binding protein 0.0197 0.2821 0.2821
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0028 0.0126 0.0126
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0028 0.0126 0.0126
Brugia malayi G-protein alpha subunit 0.0028 0.0126 0.0126
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0028 0.0126 0.0126
Toxoplasma gondii LsmAD domain-containing protein 0.0077 0.0907 1
Brugia malayi Guanine nucleotide-binding protein alpha-12 subunit, putative 0.0028 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0077 0.0907 0.0907
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0033 0.0212 0.0212
Brugia malayi MH2 domain containing protein 0.0033 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.002 0.0006 0.0006
Onchocerca volvulus 0.0028 0.0126 0.0206
Loa Loa (eye worm) GTP-binding regulatory protein alpha chain 0.0028 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0028 0.0126 0.0126
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0197 0.2821 0.2821
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.002 0.0006 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0006 0.0006
Loa Loa (eye worm) hypothetical protein 0.0028 0.0126 0.0126
Echinococcus granulosus nibrin 0.002 0.0006 0.0006
Brugia malayi MH2 domain containing protein 0.0033 0.0212 0.0212
Schistosoma mansoni tar DNA-binding protein 0.0197 0.2821 0.2821
Loa Loa (eye worm) transcription factor SMAD2 0.0488 0.7443 0.7443
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0265 0.3897 0.3897
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.002 0.0006 0.5
Brugia malayi TAR-binding protein 0.0197 0.2821 0.2821
Schistosoma mansoni Smad4 0.0033 0.0212 0.0212
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0649 1 1
Loa Loa (eye worm) Smad1 0.0033 0.0212 0.0212
Trichomonas vaginalis GTP-binding protein (O) alpha subunit, gnao, putative 0.0028 0.0126 0.028
Echinococcus granulosus GPCR family 2 0.0084 0.1016 0.1016
Loa Loa (eye worm) latrophilin receptor protein 2 0.0084 0.1016 0.1016
Brugia malayi N-terminal motif family protein 0.0405 0.6125 0.6125
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.002 0.0006 0.0006
Onchocerca volvulus 0.0028 0.0126 0.0206
Echinococcus granulosus tar DNA binding protein 0.0197 0.2821 0.2821
Brugia malayi latrophilin 2 splice variant baaae 0.0181 0.2564 0.2564
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0028 0.0126 0.0126
Trichomonas vaginalis GTP-binding protein (q) alpha-11 subunit, gna11, putative 0.0028 0.0126 0.028
Echinococcus granulosus Smad4 0.0033 0.0212 0.0212
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0084 0.1016 0.1016
Trypanosoma cruzi PAB1-binding protein , putative 0.0077 0.0907 1
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.002 0.0006 0.0071
Brugia malayi hypothetical protein 0.002 0.0006 0.0006
Echinococcus multilocularis expressed protein 0.0028 0.0126 0.0126
Schistosoma mansoni smad 0.0033 0.0212 0.0212
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0028 0.0126 0.028
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0028 0.0126 0.0126
Brugia malayi Smad1 0.0033 0.0212 0.0212
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-12 subunit 0.0028 0.0126 0.0126
Echinococcus multilocularis replication factor c subunit 1 0.002 0.0006 0.0006
Schistosoma mansoni GTP-binding protein alpha subunit 0.0028 0.0126 0.0126
Loa Loa (eye worm) G protein alpha subunit 3 0.0028 0.0126 0.0126
Plasmodium vivax ataxin-2 like protein, putative 0.0077 0.0907 1
Schistosoma mansoni smad1 5 8 and 0.0033 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.002 0.0006 0.0006
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0028 0.0126 0.028
Echinococcus granulosus replication factor c subunit 1 0.002 0.0006 0.0006
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0084 0.1016 0.1016
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0028 0.0126 0.0126
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0649 1 1
Onchocerca volvulus 0.002 0.0006 0.001
Brugia malayi topoisomerase 0.002 0.0006 0.0006
Brugia malayi Guanine nucleotide-binding protein alpha-6 subunit, putative 0.0028 0.0126 0.0126
Schistosoma mansoni tar DNA-binding protein 0.0197 0.2821 0.2821
Brugia malayi guanine nucleotide-binding protein G(o), alpha subunit, putative 0.0028 0.0126 0.0126
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-6 subunit 0.0028 0.0126 0.0126
Schistosoma mansoni hypothetical protein 0.0084 0.1016 0.1016
Brugia malayi hypothetical protein 0.005 0.0473 0.0473
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0028 0.0126 0.028
Schistosoma mansoni smad1 5 8 and 0.0033 0.0212 0.0212
Echinococcus granulosus TGF beta signal transducer SmadC 0.0033 0.0212 0.0212
Schistosoma mansoni hypothetical protein 0.0084 0.1016 0.1016
Schistosoma mansoni hypothetical protein 0.0035 0.0232 0.0232
Brugia malayi MH2 domain containing protein 0.0488 0.7443 0.7443
Loa Loa (eye worm) hypothetical protein 0.0084 0.1016 0.1016
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0649 1 1
Schistosoma mansoni smad1 5 8 and 0.0033 0.0212 0.0212
Loa Loa (eye worm) hypothetical protein 0.0405 0.6125 0.6125
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0028 0.0126 0.0126
Brugia malayi Pax transcription activation domain interacting protein 0.002 0.0006 0.0006
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0265 0.3897 0.3897
Loa Loa (eye worm) MH1 domain-containing protein 0.0033 0.0212 0.0212
Schistosoma mansoni trimeric G-protein alpha o subunit 0.0028 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.0028 0.0126 0.0126
Brugia malayi MH1 domain containing protein 0.0033 0.0212 0.0212
Loa Loa (eye worm) MH2 domain-containing protein 0.0488 0.7443 0.7443
Schistosoma mansoni hypothetical protein 0.0181 0.2564 0.2564
Plasmodium falciparum ataxin-2 like protein, putative 0.0077 0.0907 1
Echinococcus multilocularis smad 0.0033 0.0212 0.0212
Schistosoma mansoni tar DNA-binding protein 0.0197 0.2821 0.2821
Loa Loa (eye worm) hypothetical protein 0.0265 0.3897 0.3897
Schistosoma mansoni DNA ligase IV 0.002 0.0006 0.0006
Brugia malayi guanine nucleotide-binding protein alpha-3 subunit, putative 0.0028 0.0126 0.0126
Schistosoma mansoni hypothetical protein 0.0084 0.1016 0.1016
Echinococcus multilocularis nibrin 0.002 0.0006 0.0006
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0084 0.1016 0.1016
Trichomonas vaginalis G protein (olf) alpha subunit, gnal, putative 0.0028 0.0126 0.028
Loa Loa (eye worm) glutaminase 2 0.0289 0.4275 0.4275
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0028 0.0126 0.0126
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0084 0.1016 0.1016
Brugia malayi hypothetical protein 0.0028 0.0126 0.0126
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0035 0.0232 0.0232
Echinococcus granulosus gtp binding protein I alpha 1subunit 0.0028 0.0126 0.0126
Echinococcus multilocularis gtp binding protein (I) alpha 1subunit 0.0028 0.0126 0.0126
Echinococcus granulosus mothers against decapentaplegic 5 0.0033 0.0212 0.0212
Schistosoma mansoni topbp1 0.002 0.0006 0.0006
Brugia malayi glutaminase DH11.1 0.0289 0.4275 0.4275
Brugia malayi Calcitonin receptor-like protein seb-1 0.0265 0.3897 0.3897
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0649 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0077 0.0907 1
Echinococcus multilocularis GPCR, family 2 0.0084 0.1016 0.1016
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0033 0.0212 0.0212
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0028 0.0126 0.0126
Loa Loa (eye worm) hypothetical protein 0.002 0.0006 0.0006
Plasmodium falciparum ataxin-2 like protein, putative 0.0077 0.0907 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0649 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 101 nM Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as radioligand ChEMBL. 15139756
IC50 (functional) = 101 nM Antagonist activity towards human recombinant Endothelin A receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as radioligand ChEMBL. 15139756
IC50 (functional) = 3150 nM Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as radioligand ChEMBL. 15139756
IC50 (functional) = 3150 nM Antagonist activity towards human recombinant Endothelin B receptor expressed in chinese hamster ovary (CHO) cells determined using [125I]-ET-1 as radioligand ChEMBL. 15139756

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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