Detailed information for compound 156625

Basic information

Technical information
  • TDR Targets ID: 156625
  • Name: (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S )-5-(3-methoxyphenyl)-1-[(4-methoxyphenyl)met hyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl ]acetic acid
  • MW: 568.62 | Formula: C32H32N4O6
  • H donors: 2 H acceptors: 5 LogP: 1.84 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 2
  • SMILES: COc1ccc(cc1)CN1C(=O)CN[C@](c2c1cccc2)(c1cccc(c1)OC)[C@@H](C(=O)O)Oc1nc(C)cc(n1)C
  • InChi: 1S/C32H32N4O6/c1-20-16-21(2)35-31(34-20)42-29(30(38)39)32(23-8-7-9-25(17-23)41-4)26-10-5-6-11-27(26)36(28(37)18-33-32)19-22-12-14-24(40-3)15-13-22/h5-17,29,33H,18-19H2,1-4H3,(H,38,39)/t29-,32+/m1/s1
  • InChiKey: UMVOCHGUCRDMRD-PPTMTGTBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[(4,6-dimethyl-2-pyrimidinyl)oxy]-2-[(5S)-5-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
  • (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-5-(3-methoxyphenyl)-1-[(4-methoxyphenyl)methyl]-2-oxo-3,4-dihydro-1,4-benzodiazepin-5-yl]ethanoic acid
  • (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-keto-5-(3-methoxyphenyl)-1-p-anisyl-3,4-dihydro-1,4-benzodiazepin-5-yl]acetic acid
  • (2S)-2-(4,6-dimethylpyrimidin-2-yl)oxy-2-[(5S)-2-keto-1-(4-methoxybenzyl)-5-(3-methoxyphenyl)-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
Echinococcus granulosus thioredoxin glutathione reductase 0.0138 1 1
Plasmodium vivax thioredoxin reductase, putative 0.0138 1 1
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0048 0.1234 0.5
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0048 0.1234 0.5
Loa Loa (eye worm) glutathione reductase 0.0138 1 0.5
Plasmodium falciparum glutathione reductase 0.0138 1 1
Toxoplasma gondii thioredoxin reductase 0.0138 1 1
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0048 0.1234 0.5
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0138 1 1
Leishmania major trypanothione reductase 0.0138 1 1
Loa Loa (eye worm) thioredoxin reductase 0.0138 1 0.5
Treponema pallidum NADH oxidase 0.0048 0.1234 0.5
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0048 0.1234 0.5
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0048 0.1234 0.5
Echinococcus multilocularis thioredoxin glutathione reductase 0.0138 1 1
Trypanosoma cruzi trypanothione reductase, putative 0.0138 1 1
Brugia malayi Thioredoxin reductase 0.0138 1 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0048 0.1234 0.1234
Giardia lamblia NADH oxidase lateral transfer candidate 0.0048 0.1234 0.5
Plasmodium vivax glutathione reductase, putative 0.0138 1 1
Trichomonas vaginalis glutathione reductase, putative 0.0048 0.1234 0.5
Plasmodium falciparum thioredoxin reductase 0.0138 1 1
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0048 0.1234 0.5
Trypanosoma brucei trypanothione reductase 0.0138 1 1
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0048 0.1234 0.5
Trichomonas vaginalis mercuric reductase, putative 0.0048 0.1234 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 10.2 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) = 10.2 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) = 94.3 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) = 94.3 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
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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