Detailed information for compound 155795

Basic information

Technical information
  • TDR Targets ID: 155795
  • Name: (2S)-2-(5-methoxypyrimidin-2-yl)oxy-2-[(5S)-1 -methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzod iazepin-5-yl]acetic acid
  • MW: 434.445 | Formula: C23H22N4O5
  • H donors: 2 H acceptors: 5 LogP: -0.43 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cnc(nc1)O[C@@H]([C@]1(NCC(=O)N(c2c1cccc2)C)c1ccccc1)C(=O)O
  • InChi: 1S/C23H22N4O5/c1-27-18-11-7-6-10-17(18)23(26-14-19(27)28,15-8-4-3-5-9-15)20(21(29)30)32-22-24-12-16(31-2)13-25-22/h3-13,20,26H,14H2,1-2H3,(H,29,30)/t20-,23+/m1/s1
  • InChiKey: WHEOLVDPGZPPSM-OFNKIYASSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[(5-methoxy-2-pyrimidinyl)oxy]-2-[(5S)-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
  • (2S)-2-(5-methoxypyrimidin-2-yl)oxy-2-[(5S)-1-methyl-2-oxo-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]ethanoic acid
  • (2S)-2-[(5S)-2-keto-1-methyl-5-phenyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(5-methoxypyrimidin-2-yl)oxy-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
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0368 0.1273 0.314
Loa Loa (eye worm) hypothetical protein 0.1069 0.4054 0.4054
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.1069 0.4054 1
Loa Loa (eye worm) hypothetical protein 0.011 0.0249 0.0249
Toxoplasma gondii hypothetical protein 0.0368 0.1273 0.314
Brugia malayi mothers against decapentaplegic homolog 3 0.0078 0.0122 0.0122
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.1069 0.4054 0.6803
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0368 0.1273 0.2691
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0368 0.1273 0.314
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.011 0.0249 0.0615
Loa Loa (eye worm) hypothetical protein 0.2102 0.8152 0.8152
Giardia lamblia Replication factor C, subunit 1 0.011 0.0249 0.5
Echinococcus granulosus nibrin 0.011 0.0249 0.0418
Schistosoma mansoni tar DNA-binding protein 0.1549 0.5958 1
Schistosoma mansoni hypothetical protein 0.0665 0.245 0.4112
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0701 0.2592 1
Loa Loa (eye worm) hypothetical protein 0.011 0.0249 0.0249
Plasmodium vivax ataxin-2 like protein, putative 0.0438 0.155 0.3824
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.1069 0.4054 0.6803
Trichomonas vaginalis conserved hypothetical protein 0.011 0.0249 0.5
Loa Loa (eye worm) TAR-binding protein 0.1549 0.5958 0.5958
Echinococcus multilocularis nibrin 0.011 0.0249 0.0418
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0197 0.0591 0.0992
Brugia malayi MH1 domain containing protein 0.0097 0.0195 0.0195
Loa Loa (eye worm) latrophilin receptor protein 2 0.0665 0.245 0.245
Trypanosoma brucei PAB1-binding protein , putative 0.0438 0.155 1
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.011 0.0249 0.5
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.1069 0.4054 1
Echinococcus multilocularis smad 0.0175 0.0506 0.0849
Plasmodium falciparum ataxin-2 like protein, putative 0.0438 0.155 0.3824
Echinococcus multilocularis mothers against decapentaplegic 6 0.0078 0.0122 0.0204
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0665 0.245 0.4112
Schistosoma mansoni hypothetical protein 0.0197 0.0591 0.0992
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.011 0.0249 0.1608
Loa Loa (eye worm) hypothetical protein 0.011 0.0249 0.0249
Schistosoma mansoni hypothetical protein 0.0665 0.245 0.4112
Brugia malayi hypothetical protein 0.0927 0.349 0.349
Entamoeba histolytica hypothetical protein 0.0296 0.0985 1
Plasmodium falciparum replication factor C subunit 1, putative 0.011 0.0249 0.0615
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.1069 0.4054 1
Schistosoma mansoni smad1 5 8 and 0.0175 0.0506 0.0849
Schistosoma mansoni transcription factor LCR-F1 0.0296 0.0985 0.1654
Leishmania major hypothetical protein, conserved 0.0438 0.155 1
Schistosoma mansoni DNA ligase IV 0.011 0.0249 0.0418
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0291 0.0964 0.1619
Brugia malayi TAR-binding protein 0.1549 0.5958 0.5958
Trichomonas vaginalis conserved hypothetical protein 0.011 0.0249 0.5
Brugia malayi MH1 domain containing protein 0.0175 0.0506 0.0506
Schistosoma mansoni hypothetical protein 0.0665 0.245 0.4112
Brugia malayi topoisomerase 0.011 0.0249 0.0249
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0296 0.0985 0.1654
Trichomonas vaginalis conserved hypothetical protein 0.011 0.0249 0.5
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.2102 0.8152 0.8152
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.011 0.0249 0.0249
Onchocerca volvulus 0.0927 0.349 1
Loa Loa (eye worm) nuclear factor I 0.0097 0.0195 0.0195
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0175 0.0506 0.0849
Echinococcus multilocularis peptidase Clp (S14 family) 0.0701 0.2592 0.435
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0291 0.0964 0.1619
Brugia malayi MH2 domain containing protein 0.0175 0.0506 0.0506
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0701 0.2592 0.6158
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0291 0.0964 0.1619
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.011 0.0249 0.1608
Loa Loa (eye worm) Smad1 0.0175 0.0506 0.0506
Loa Loa (eye worm) hypothetical protein 0.011 0.0249 0.0249
Loa Loa (eye worm) hypothetical protein 0.0097 0.0195 0.0195
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.1069 0.4054 1
Trichomonas vaginalis replication factor C large subunit, putative 0.011 0.0249 0.5
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.1549 0.5958 0.5958
Echinococcus granulosus smad 0.0175 0.0506 0.0849
Loa Loa (eye worm) RNA binding protein 0.1549 0.5958 0.5958
Loa Loa (eye worm) MH2 domain-containing protein 0.0175 0.0506 0.0506
Echinococcus granulosus GPCR family 2 0.0665 0.245 0.4112
Echinococcus multilocularis mothers against decapentaplegic 2 0.0078 0.0122 0.0204
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0296 0.0985 0.1654
Trypanosoma cruzi hypothetical protein, conserved 0.011 0.0249 0.1608
Entamoeba histolytica hypothetical protein 0.0296 0.0985 1
Schistosoma mansoni smad 0.0078 0.0122 0.0204
Brugia malayi Probable ClpP-like protease 0.1069 0.4054 0.4054
Toxoplasma gondii LsmAD domain-containing protein 0.0438 0.155 0.3824
Echinococcus multilocularis mothers against decapentaplegic 5 0.0175 0.0506 0.0849
Echinococcus granulosus mothers against decapentaplegic 6 0.0078 0.0122 0.0204
Schistosoma mansoni smad1 5 8 and 0.0175 0.0506 0.0849
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0368 0.1273 0.2691
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.1069 0.4054 1
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.1069 0.4054 1
Schistosoma mansoni hypothetical protein 0.0665 0.245 0.4112
Brugia malayi RNA binding protein 0.1549 0.5958 0.5958
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0291 0.0964 0.0964
Brugia malayi hypothetical protein 0.011 0.0249 0.0249
Loa Loa (eye worm) hypothetical protein 0.0927 0.349 0.349
Brugia malayi MH1 domain containing protein 0.0175 0.0506 0.0506
Loa Loa (eye worm) hypothetical protein 0.0351 0.1203 0.1203
Entamoeba histolytica hypothetical protein 0.0296 0.0985 1
Echinococcus granulosus Smad4 0.0175 0.0506 0.0849
Schistosoma mansoni topbp1 0.011 0.0249 0.0418
Trypanosoma cruzi FHA domain containing protein, putative 0.011 0.0249 0.1608
Brugia malayi N-terminal motif family protein 0.0351 0.1203 0.1203
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0665 0.245 0.245
Schistosoma mansoni tar DNA-binding protein 0.1549 0.5958 1
Schistosoma mansoni topbp1 0.011 0.0249 0.0418
Echinococcus multilocularis tar DNA binding protein 0.1549 0.5958 1
Schistosoma mansoni tar DNA-binding protein 0.1549 0.5958 1
Brugia malayi hypothetical protein 0.0438 0.155 0.155
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0291 0.0964 0.1619
Schistosoma mansoni Smad4 0.0175 0.0506 0.0849
Plasmodium falciparum ataxin-2 like protein, putative 0.0438 0.155 0.3824
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.1069 0.4054 1
Brugia malayi DKFZp564C0469 protein 0.011 0.0249 0.0249
Plasmodium vivax replication factor C subunit 1, putative 0.011 0.0249 0.0615
Loa Loa (eye worm) hypothetical protein 0.0438 0.155 0.155
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0665 0.245 0.4112
Echinococcus granulosus tar DNA binding protein 0.1549 0.5958 1
Entamoeba histolytica hypothetical protein 0.0296 0.0985 1
Loa Loa (eye worm) hypothetical protein 0.0665 0.245 0.245
Schistosoma mansoni smad 0.0175 0.0506 0.0849
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0701 0.2592 1
Echinococcus granulosus mothers against decapentaplegic 5 0.0175 0.0506 0.0849
Loa Loa (eye worm) pigment dispersing factor receptor c 0.2102 0.8152 0.8152
Loa Loa (eye worm) MH2 domain-containing protein 0.0078 0.0122 0.0122
Echinococcus granulosus TGF beta signal transducer SmadC 0.0175 0.0506 0.0849
Schistosoma mansoni Smad4 0.0078 0.0122 0.0204
Echinococcus granulosus mothers against decapentaplegic 2 0.0078 0.0122 0.0204
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0291 0.0964 0.0964
Trichomonas vaginalis conserved hypothetical protein 0.011 0.0249 0.5
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.1069 0.4054 1
Echinococcus granulosus replication factor c subunit 1 0.011 0.0249 0.0418
Echinococcus multilocularis replication factor c subunit 1 0.011 0.0249 0.0418
Brugia malayi MH1 domain containing protein 0.0097 0.0195 0.0195
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0351 0.1203 0.321
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.1069 0.4054 1
Brugia malayi Latrophilin receptor protein 2 0.0665 0.245 0.245
Schistosoma mansoni chromosome transmission fidelity factor 0.011 0.0249 0.0418
Brugia malayi Pax transcription activation domain interacting protein 0.011 0.0249 0.0249
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0175 0.0506 0.0849
Brugia malayi Calcitonin receptor-like protein seb-1 0.2102 0.8152 0.8152
Echinococcus multilocularis GPCR, family 2 0.0665 0.245 0.4112
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0291 0.0964 0.1619
Brugia malayi hypothetical protein 0.0283 0.0934 0.0934
Brugia malayi Smad1 0.0175 0.0506 0.0506
Loa Loa (eye worm) transcription factor SMAD2 0.2568 1 1
Brugia malayi MH2 domain containing protein 0.0078 0.0122 0.0122
Onchocerca volvulus 0.011 0.0249 0.0379
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0665 0.245 0.4112
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.011 0.0249 0.5
Loa Loa (eye worm) MH1 domain-containing protein 0.0175 0.0506 0.0506
Schistosoma mansoni hypothetical protein 0.1437 0.5513 0.9252
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0291 0.0964 0.1619
Schistosoma mansoni peptidase Clp (S14 family) 0.1069 0.4054 0.6803
Brugia malayi RNA recognition motif domain containing protein 0.1549 0.5958 0.5958
Schistosoma mansoni tar DNA-binding protein 0.1549 0.5958 1
Brugia malayi hypothetical protein 0.011 0.0249 0.0249
Trypanosoma cruzi PAB1-binding protein , putative 0.0438 0.155 1
Loa Loa (eye worm) hypothetical protein 0.011 0.0249 0.0249
Brugia malayi hypothetical protein 0.0296 0.0985 0.0985
Trichomonas vaginalis conserved hypothetical protein 0.011 0.0249 0.5
Echinococcus granulosus peptidase Clp S14 family 0.0701 0.2592 0.435
Schistosoma mansoni smad1 5 8 and 0.0175 0.0506 0.0849
Schistosoma mansoni tar DNA-binding protein 0.1549 0.5958 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.1069 0.4054 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.1069 0.4054 1
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.011 0.0249 0.5
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0665 0.245 0.4112
Loa Loa (eye worm) MH1 domain-containing protein 0.0078 0.0122 0.0122
Trypanosoma cruzi hypothetical protein, conserved 0.011 0.0249 0.1608
Loa Loa (eye worm) hypothetical protein 0.1437 0.5513 0.5513
Echinococcus multilocularis Smad4 0.0175 0.0506 0.0849
Toxoplasma gondii ATPase, AAA family protein 0.011 0.0249 0.0615
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0197 0.0591 0.0992
Loa Loa (eye worm) hypothetical protein 0.0078 0.0122 0.0122
Loa Loa (eye worm) hypothetical protein 0.011 0.0249 0.0249
Loa Loa (eye worm) MH2 domain-containing protein 0.2568 1 1
Trypanosoma cruzi PAB1-binding protein , putative 0.0438 0.155 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0291 0.0964 0.1619
Brugia malayi MH2 domain containing protein 0.0175 0.0506 0.0506
Trichomonas vaginalis RNA polymerase II ctd phosphatase, putative 0.011 0.0249 0.5
Schistosoma mansoni hypothetical protein 0.0296 0.0985 0.1654
Brugia malayi latrophilin 2 splice variant baaae 0.1437 0.5513 0.5513
Schistosoma mansoni Smad4 0.0078 0.0122 0.0204

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 384 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) = 384 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) = 9250 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) = 9250 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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