Detailed information for compound 954565

Basic information

Technical information
  • TDR Targets ID: 954565
  • Name: (2R)-3-[[4-[[[4-(1-cyclohexenyl)phenyl]-[(3,5 -dichlorophenyl)carbamoyl]amino]methyl]benzoy l]amino]-2-methoxypropanoic acid
  • MW: 596.501 | Formula: C31H31Cl2N3O5
  • H donors: 3 H acceptors: 4 LogP: 5.89 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: CO[C@@H](C(=O)O)CNC(=O)c1ccc(cc1)CN(C(=O)Nc1cc(Cl)cc(c1)Cl)c1ccc(cc1)C1=CCCCC1
  • InChi: 1S/C31H31Cl2N3O5/c1-41-28(30(38)39)18-34-29(37)23-9-7-20(8-10-23)19-36(31(40)35-26-16-24(32)15-25(33)17-26)27-13-11-22(12-14-27)21-5-3-2-4-6-21/h5,7-17,28H,2-4,6,18-19H2,1H3,(H,34,37)(H,35,40)(H,38,39)/t28-/m1/s1
  • InChiKey: GIRRFIIUMQOFBL-MUUNZHRXSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2R)-3-[[4-[[[4-(1-cyclohexenyl)phenyl]-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-methoxy-propanoic acid
  • (2R)-3-[[[4-[[[4-(1-cyclohexenyl)phenyl]-[[(3,5-dichlorophenyl)amino]-oxomethyl]amino]methyl]phenyl]-oxomethyl]amino]-2-methoxypropanoic acid
  • (2R)-3-[[4-[[[4-(1-cyclohexenyl)phenyl]-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]benzoyl]amino]-2-methoxy-propionic acid
  • (2R)-3-[[4-[[[4-(1-cyclohexenyl)phenyl]-[(3,5-dichlorophenyl)carbamoyl]amino]methyl]phenyl]carbonylamino]-2-methoxy-propanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens gastric inhibitory polypeptide receptor Starlite/ChEMBL References
Homo sapiens glucagon receptor 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
Species Potential target Known druggable target Length Alignment span Identity
Loa Loa (eye worm) pigment dispersing factor receptor c gastric inhibitory polypeptide receptor 466 aa 425 aa 24.7 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon receptor 477 aa 457 aa 25.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus GPCR family 2 0.0055 0.0093 0.1472
Brugia malayi RNA binding protein 0.0068 0.0125 0.3221
Echinococcus multilocularis protein dispatched 1 0.0052 0.0085 0.1169
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0025 0.002 0.0016
Schistosoma mansoni hypothetical protein 0.0119 0.0251 1
Loa Loa (eye worm) hypothetical protein 0.0055 0.0094 0.2352
Brugia malayi AMP-binding enzyme family protein 0.0025 0.002 0.0509
Loa Loa (eye worm) TAR-binding protein 0.0068 0.0125 0.3153
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0025 0.002 0.0018
Entamoeba histolytica fatty acid elongase, putative 0.0526 0.1261 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0174 0.0387 1
Brugia malayi hypothetical protein 0.0027 0.0024 0.0611
Brugia malayi CHE-14 protein 0.0045 0.0069 0.1777
Echinococcus multilocularis GPCR, family 2 0.0055 0.0093 0.1472
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.4052 1 1
Brugia malayi AMP-binding enzyme family protein 0.0025 0.002 0.0509
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.002 0.0016
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.002 0.5
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.4052 1 1
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.4052 1 0.5
Brugia malayi latrophilin 2 splice variant baaae 0.0119 0.0251 0.6484
Echinococcus multilocularis Niemann Pick C1 protein 0.0105 0.0218 0.5966
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.002 0.0016
Onchocerca volvulus 0.0025 0.002 0.5
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0025 0.002 0.0016
Trichomonas vaginalis conserved hypothetical protein 0.0045 0.0069 0.5
Echinococcus granulosus Niemann Pick C1 protein 0.0105 0.0218 0.5966
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0025 0.002 0.0018
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0019 0.0004 0.0003
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.4052 1 1
Echinococcus multilocularis sterol regulatory element binding protein 0.0045 0.0069 0.0599
Schistosoma mansoni hypothetical protein 0.0044 0.0065 0.0633
Echinococcus granulosus tar DNA binding protein 0.0068 0.0125 0.2613
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0024 0.002
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.4052 1 1
Brugia malayi AMP-binding enzyme family protein 0.0025 0.002 0.0509
Brugia malayi RNA recognition motif domain containing protein 0.0068 0.0125 0.3221
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0107 0.0222 0.8527
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0055 0.0093 0.1472
Echinococcus multilocularis tar DNA binding protein 0.0068 0.0125 0.2613
Entamoeba histolytica fatty acid elongase, putative 0.0526 0.1261 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.0218 0.5579
Echinococcus granulosus expressed conserved protein 0.0099 0.0202 0.5396
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0125 0.3646
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0174 0.0387 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0055 0.0093 0.2403
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0025 0.002 0.5
Loa Loa (eye worm) hypothetical protein 0.0119 0.0251 0.6449
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0024 0.5
Schistosoma mansoni hypothetical protein 0.0055 0.0093 0.2054
Toxoplasma gondii LsmAD domain-containing protein 0.0027 0.0024 0.5
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0055 0.0093 0.1472
Entamoeba histolytica fatty acid elongase, putative 0.0526 0.1261 1
Echinococcus granulosus Niemann Pick C1 protein 0.015 0.033 1
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0055 0.0093 0.1472
Schistosoma mansoni hypothetical protein 0.0044 0.0065 0.0633
Schistosoma mansoni hypothetical protein 0.0044 0.0065 0.0633
Entamoeba histolytica fatty acid elongase, putative 0.0526 0.1261 1
Schistosoma mansoni hypothetical protein 0.0044 0.0065 0.0633
Loa Loa (eye worm) hypothetical protein 0.0025 0.002 0.0414
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0068 0.0125 0.3153
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0125 0.3646
Mycobacterium ulcerans acyl-CoA synthetase 0.0025 0.002 0.0016
Schistosoma mansoni hypothetical protein 0.0055 0.0093 0.2054
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0045 0.0069 0.1695
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0055 0.0093 0.1472
Loa Loa (eye worm) hypothetical protein 0.0045 0.0069 0.1695
Entamoeba histolytica hypothetical protein 0.0038 0.0052 0.0262
Loa Loa (eye worm) RNA binding protein 0.0068 0.0125 0.3153
Loa Loa (eye worm) hypothetical protein 0.0027 0.0024 0.0518
Trypanosoma cruzi PAB1-binding protein , putative 0.0027 0.0024 0.5
Brugia malayi Niemann-Pick C1 protein precursor 0.0105 0.0218 0.5623
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0125 0.3646
Entamoeba histolytica hypothetical protein 0.0038 0.0052 0.0262
Brugia malayi hypothetical protein 0.0038 0.0052 0.1348
Entamoeba histolytica hypothetical protein 0.0038 0.0052 0.0262
Echinococcus multilocularis Niemann Pick C1 protein 0.015 0.033 1
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.4052 1 1
Entamoeba histolytica hypothetical protein 0.0038 0.0052 0.0262
Echinococcus multilocularis protein patched 0.0045 0.0069 0.0599
Entamoeba histolytica fatty acid elongase, putative 0.0526 0.1261 1
Loa Loa (eye worm) hypothetical protein 0.0174 0.0387 1
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0125 0.3646
Loa Loa (eye worm) hypothetical protein 0.0025 0.002 0.0414
Brugia malayi Latrophilin receptor protein 2 0.0055 0.0093 0.2403
Leishmania major hypothetical protein, conserved 0.0027 0.0024 1
Echinococcus granulosus Protein patched homolog 1 0.0045 0.0069 0.0599
Schistosoma mansoni tar DNA-binding protein 0.0068 0.0125 0.3646
Plasmodium falciparum ataxin-2 like protein, putative 0.0027 0.0024 0.002
Schistosoma mansoni hypothetical protein 0.0055 0.0093 0.2054
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0174 0.0387 1
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0105 0.0218 0.1596
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0025 0.002 0.0016
Echinococcus granulosus sterol regulatory element binding protein 0.0045 0.0069 0.0599
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0025 0.002 0.0016
Loa Loa (eye worm) latrophilin receptor protein 2 0.0055 0.0093 0.2327
Schistosoma mansoni hypothetical protein 0.0055 0.0093 0.2054
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.4052 1 1
Plasmodium vivax ataxin-2 like protein, putative 0.0027 0.0024 0.002
Brugia malayi TAR-binding protein 0.0068 0.0125 0.3221
Loa Loa (eye worm) hypothetical protein 0.0055 0.0093 0.2327
Schistosoma mansoni patched 1 0.0045 0.0069 0.0836
Trypanosoma brucei PAB1-binding protein , putative 0.0027 0.0024 0.5
Echinococcus multilocularis expressed conserved protein 0.0099 0.0202 0.5396
Mycobacterium ulcerans hypothetical protein 0.0025 0.002 0.0016
Loa Loa (eye worm) hypothetical protein 0.0025 0.002 0.0414

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 693 nM Binding affinity to human cloned GluR expressed in BHK cells ChEMBL. 18707090
IC50 (binding) = 3020 nM Binding affinity to human cloned GIPR expressed in BHK cells ChEMBL. 18707090
IC50 (binding) = 21767 nM Binding affinity to human cloned GLP1R expressed in BHK cells ChEMBL. 18707090

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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