Detailed information for compound 154695

Basic information

Technical information
  • TDR Targets ID: 154695
  • Name: (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S )-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl- 3,4-dihydro-1,4-benzodiazepin-5-yl]acetic aci d
  • MW: 532.631 | Formula: C30H36N4O5
  • H donors: 2 H acceptors: 5 LogP: 2.54 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCC[C@@]1(NCC(=O)N(c2c1cccc2)Cc1ccc(cc1)OC)[C@@H](C(=O)O)Oc1nc(C)cc(n1)C
  • InChi: 1S/C30H36N4O5/c1-5-6-9-16-30(27(28(36)37)39-29-32-20(2)17-21(3)33-29)24-10-7-8-11-25(24)34(26(35)18-31-30)19-22-12-14-23(38-4)15-13-22/h7-8,10-15,17,27,31H,5-6,9,16,18-19H2,1-4H3,(H,36,37)/t27-,30+/m1/s1
  • InChiKey: AAKCZJIYTMOXJF-OFSOJUDTSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[(4,6-dimethyl-2-pyrimidinyl)oxy]-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
  • (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-1-[(4-methoxyphenyl)methyl]-2-oxo-5-pentyl-3,4-dihydro-1,4-benzodiazepin-5-yl]ethanoic acid
  • (2S)-2-[(5S)-5-amyl-2-keto-1-p-anisyl-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-2-yl)oxy-acetic acid
  • (2S)-2-[(5S)-5-amyl-2-keto-1-(4-methoxybenzyl)-3,4-dihydro-1,4-benzodiazepin-5-yl]-2-(4,6-dimethylpyrimidin-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
Loa Loa (eye worm) hypothetical protein 0.0186 0.4145 0.4145
Brugia malayi Guanine nucleotide-binding protein alpha-6 subunit, putative 0.0018 0.0045 0.0045
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0051 0.0858 0.4146
Loa Loa (eye worm) hypothetical protein 0.0018 0.0045 0.0045
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0425 1 1
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0078 0.151 0.151
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0036 0.0472 0.0472
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0051 0.0858 0.4146
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0018 0.0045 0.0045
Toxoplasma gondii histone deacetylase SIR2 0.0051 0.0858 0.5682
Loa Loa (eye worm) latrophilin receptor protein 2 0.0036 0.0472 0.0472
Brugia malayi GTP-binding regulatory protein alpha chain - starfish, putative 0.0018 0.0045 0.0045
Brugia malayi G-protein alpha subunit 0.0018 0.0045 0.0045
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0196 0.4404 0.4404
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0018 0.0045 0.0045
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0078 0.151 0.5
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0018 0.0045 0.0045
Loa Loa (eye worm) MH2 domain-containing protein 0.0119 0.2521 0.2521
Loa Loa (eye worm) hypothetical protein 0.0113 0.236 0.236
Schistosoma mansoni hypothetical protein 0.0036 0.0472 0.0472
Schistosoma mansoni tar DNA-binding protein 0.0196 0.4404 0.4404
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.207 1
Trichomonas vaginalis GTP-binding protein (q) alpha-11 subunit, gna11, putative 0.0018 0.0045 0.0218
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0078 0.151 1
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0018 0.0045 0.0218
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0051 0.0858 0.4146
Loa Loa (eye worm) hypothetical protein 0.0018 0.0045 0.0045
Brugia malayi RNA binding protein 0.0196 0.4404 0.4404
Schistosoma mansoni tar DNA-binding protein 0.0196 0.4404 0.4404
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.207 1
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0051 0.0858 0.5682
Loa Loa (eye worm) RNA binding protein 0.0196 0.4404 0.4404
Schistosoma mansoni hypothetical protein 0.0036 0.0472 0.0472
Loa Loa (eye worm) hypothetical protein 0.0078 0.151 0.151
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0018 0.0045 0.0045
Loa Loa (eye worm) GTP-binding regulatory protein alpha chain 0.0018 0.0045 0.0045
Schistosoma mansoni GTP-binding protein (I) alpha subunit gnai 0.0018 0.0045 0.0045
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0425 1 1
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0034 0.0428 0.0428
Schistosoma mansoni kinase 0.0051 0.0854 0.0854
Echinococcus granulosus peptidase Clp S14 family 0.0051 0.0851 0.0851
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0425 1 1
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0034 0.0428 0.0428
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0078 0.151 0.5
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0018 0.0045 0.0045
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-12 subunit 0.0018 0.0045 0.0045
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.207 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0078 0.151 0.151
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0018 0.0045 0.0045
Schistosoma mansoni trimeric G-protein alpha o subunit 0.0018 0.0045 0.0045
Trypanosoma brucei PAB1-binding protein , putative 0.0076 0.1449 0.7
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0018 0.0045 0.0218
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0113 0.236 0.236
Schistosoma mansoni chromatin regulatory protein sir2 0.0051 0.0858 0.0858
Entamoeba histolytica G protein alpha subunit, putative 0.0018 0.0045 0.0218
Brugia malayi Latrophilin receptor protein 2 0.0036 0.0472 0.0472
Loa Loa (eye worm) hypothetical protein 0.0018 0.0045 0.0045
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0425 1 1
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0018 0.0045 0.0045
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0027 0.0257 0.1701
Brugia malayi serine/threonine-protein kinase plk-2 0.0101 0.207 0.207
Mycobacterium leprae Probable NAD-dependent deacetylase NpdA (Regulatory protein SIR2 homolog) 0.0035 0.0456 0.1591
Schistosoma mansoni tar DNA-binding protein 0.0196 0.4404 0.4404
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0078 0.151 0.5
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0051 0.0851 0.4744
Brugia malayi latrophilin 2 splice variant baaae 0.0077 0.1486 0.1486
Leishmania major protein kinase, putative,polo-like protein kinase, putative 0.0101 0.207 1
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0018 0.0045 0.0045
Echinococcus granulosus expressed protein 0.0018 0.0045 0.0045
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.207 1
Plasmodium vivax NAD-dependent deacetylase, putative 0.0051 0.0858 0.5682
Echinococcus granulosus GPCR family 2 0.0036 0.0472 0.0472
Loa Loa (eye worm) hypothetical protein 0.0077 0.1486 0.1486
Trypanosoma cruzi PAB1-binding protein , putative 0.0076 0.1449 0.7
Schistosoma mansoni tar DNA-binding protein 0.0196 0.4404 0.4404
Echinococcus granulosus tar DNA binding protein 0.0196 0.4404 0.4404
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.151 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0076 0.1449 0.9594
Loa Loa (eye worm) TAR-binding protein 0.0196 0.4404 0.4404
Trichomonas vaginalis G protein (olf) alpha subunit, gnal, putative 0.0018 0.0045 0.0218
Trichomonas vaginalis GTP-binding protein (O) alpha subunit, gnao, putative 0.0018 0.0045 0.0218
Echinococcus multilocularis expressed protein 0.0018 0.0045 0.0045
Echinococcus multilocularis peptidase Clp (S14 family) 0.0051 0.0851 0.0851
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0036 0.0472 0.0472
Loa Loa (eye worm) hypothetical protein 0.0076 0.1449 0.1449
Loa Loa (eye worm) hypothetical protein 0.0036 0.0472 0.0472
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0078 0.151 1
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.207 1
Schistosoma mansoni GTP-binding protein (I) alpha-1subunit gnai1 0.0018 0.0045 0.0045
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0051 0.0858 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0425 1 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0113 0.236 0.236
Toxoplasma gondii hypothetical protein 0.0027 0.0257 0.1701
Trypanosoma cruzi PAB1-binding protein , putative 0.0076 0.1449 0.7
Loa Loa (eye worm) hypothetical protein 0.0018 0.0045 0.0045
Brugia malayi MH2 domain containing protein 0.0119 0.2521 0.2521
Schistosoma mansoni peptidase Clp (S14 family) 0.0078 0.151 0.151
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0036 0.0472 0.0472
Loa Loa (eye worm) transcription factor SMAD2 0.0119 0.2521 0.2521
Giardia lamblia Transcriptional regulator, Sir2 family 0.0051 0.0858 0.4146
Loa Loa (eye worm) guanine nucleotide-binding protein alpha-6 subunit 0.0018 0.0045 0.0045
Echinococcus multilocularis gtp binding protein (I) alpha 1subunit 0.0018 0.0045 0.0045
Brugia malayi guanine nucleotide-binding protein G(o), alpha subunit, putative 0.0018 0.0045 0.0045
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.151 1
Toxoplasma gondii LsmAD domain-containing protein 0.0076 0.1449 0.9594
Echinococcus multilocularis GPCR, family 2 0.0036 0.0472 0.0472
Echinococcus multilocularis tar DNA binding protein 0.0196 0.4404 0.4404
Brugia malayi TAR-binding protein 0.0196 0.4404 0.4404
Schistosoma mansoni hypothetical protein 0.0034 0.0428 0.0428
Echinococcus multilocularis serine:threonine protein kinase PLK1 0.0101 0.207 0.207
Loa Loa (eye worm) heterotrimeric G protein alpha subunit 0.0018 0.0045 0.0045
Brugia malayi hypothetical protein 0.0018 0.0045 0.0045
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0018 0.0045 0.0045
Schistosoma mansoni hypothetical protein 0.0036 0.0472 0.0472
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0051 0.0858 0.4146
Schistosoma mansoni GTP-binding protein (I) alpha-2 subunit gnai2 0.0018 0.0045 0.0045
Schistosoma mansoni hypothetical protein 0.0036 0.0472 0.0472
Echinococcus granulosus serine:threonine protein kinase PLK1 0.0101 0.207 0.207
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0051 0.0858 0.4146
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0027 0.0257 0.1701
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.207 1
Schistosoma mansoni GTP-binding protein alpha subunit gna 0.0018 0.0045 0.0045
Trichomonas vaginalis CAMK family protein kinase 0.0101 0.207 1
Echinococcus multilocularis guanine nucleotide binding protein (G protein) 0.0018 0.0045 0.0045
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0425 1 1
Brugia malayi guanine nucleotide-binding protein alpha-7 subunit, putative 0.0018 0.0045 0.0045
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0051 0.0858 0.4146
Brugia malayi guanine nucleotide-binding protein alpha-3 subunit, putative 0.0018 0.0045 0.0045
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0036 0.0472 0.0472
Onchocerca volvulus Serine\/threonine kinase homolog 0.0101 0.207 0.4939
Trichomonas vaginalis GTP-binding protein (z) alpha subunit, gnaz, putative 0.0018 0.0045 0.0218
Schistosoma mansoni tar DNA-binding protein 0.0196 0.4404 0.4404
Mycobacterium ulcerans NAD-dependent deacetylase 0.0051 0.0858 0.5682
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0036 0.0472 0.0472
Brugia malayi Guanine nucleotide-binding protein alpha-12 subunit, putative 0.0018 0.0045 0.0045
Brugia malayi Calcitonin receptor-like protein seb-1 0.0113 0.236 0.236
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0018 0.0045 0.0218
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0078 0.151 1
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0051 0.0858 0.4146
Schistosoma mansoni GTP-binding protein (q) alpha-11 subunit gna11 0.0018 0.0045 0.0045
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0051 0.0858 0.4146
Trypanosoma cruzi polo-like protein kinase, putative 0.0101 0.207 1
Entamoeba histolytica serine/threonine protein kinase, putative 0.0101 0.207 1
Echinococcus multilocularis guanine nucleotide binding protein subunit 0.0018 0.0045 0.0045
Echinococcus granulosus gtp binding protein I alpha 1subunit 0.0018 0.0045 0.0045
Brugia malayi Probable ClpP-like protease 0.0078 0.151 0.151
Trichomonas vaginalis CAMK family protein kinase 0.005 0.0822 0.397
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0078 0.151 1
Brugia malayi hypothetical protein 0.0049 0.0793 0.0793
Brugia malayi N-terminal motif family protein 0.0186 0.4145 0.4145
Trichomonas vaginalis GTP-binding protein alpha subunit, gna, putative 0.0018 0.0045 0.0218
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0078 0.151 1
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0078 0.151 1
Loa Loa (eye worm) hypothetical protein 0.0018 0.0045 0.0045
Trichomonas vaginalis CAMK family protein kinase 0.005 0.0822 0.397
Schistosoma mansoni GTP-binding protein alpha subunit 0.0018 0.0045 0.0045
Schistosoma mansoni serine/threonine protein kinase 0.0101 0.207 0.207
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0018 0.0045 0.0045
Brugia malayi RNA recognition motif domain containing protein 0.0196 0.4404 0.4404
Loa Loa (eye worm) G protein alpha subunit 3 0.0018 0.0045 0.0045
Schistosoma mansoni hypothetical protein 0.0077 0.1486 0.1486
Trypanosoma cruzi polo-like protein kinase, putative 0.0101 0.207 1
Trypanosoma brucei polo-like protein kinase 0.0101 0.207 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0425 1 1
Brugia malayi Guanine nucleotide-binding protein alpha-3 subunit, putative 0.0018 0.0045 0.0045
Echinococcus granulosus guanine nucleotide binding protein subunit 0.0018 0.0045 0.0045
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0425 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.0076 0.1449 0.9594
Leishmania major hypothetical protein, conserved 0.0076 0.1449 0.7
Echinococcus granulosus guanine nucleotide binding protein G protein 0.0018 0.0045 0.0045
Plasmodium falciparum ataxin-2 like protein, putative 0.0076 0.1449 0.9594
Giardia lamblia Kinase, PLK 0.0101 0.207 1
Schistosoma mansoni GTP-binding protein alpha subunit 0.0018 0.0045 0.0045
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0186 0.4145 1
Brugia malayi guanine nucleotide-binding protein G-o protein alpha subunit 0.0018 0.0045 0.0045
Loa Loa (eye worm) PLK/PLK1 protein kinase 0.0101 0.207 0.207
Brugia malayi hypothetical protein 0.0076 0.1449 0.1449

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 73.6 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) = 73.6 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) = 355 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) = 355 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
pA2 (functional) Inhibitory potency at native endothelin A and endothelin B receptors by inhibiting endothelin-1 contractions of rat aortic rings ChEMBL. 15139756
pA2 (functional) 0 Inhibitory potency at native endothelin A and endothelin B receptors by inhibiting endothelin-1 contractions of rat aortic rings 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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