Detailed information for compound 412117

Basic information

Technical information
  • TDR Targets ID: 412117
  • Name: (3R)-3-[4-[[3-[2-methyl-4-[(2-methylphenyl)ca rbamoylamino]phenyl]-2-oxopyridin-1-yl]methyl ]phenyl]butanoic acid
  • MW: 509.596 | Formula: C31H31N3O4
  • H donors: 3 H acceptors: 4 LogP: 4.9 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(Nc1ccccc1C)Nc1ccc(c(c1)C)c1cccn(c1=O)Cc1ccc(cc1)[C@@H](CC(=O)O)C
  • InChi: 1S/C31H31N3O4/c1-20-7-4-5-9-28(20)33-31(38)32-25-14-15-26(22(3)17-25)27-8-6-16-34(30(27)37)19-23-10-12-24(13-11-23)21(2)18-29(35)36/h4-17,21H,18-19H2,1-3H3,(H,35,36)(H2,32,33,38)/t21-/m1/s1
  • InChiKey: BTYSVIBSJVRJTA-OAQYLSRUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3R)-3-[4-[[3-[2-methyl-4-(o-tolylcarbamoylamino)phenyl]-2-oxo-1-pyridyl]methyl]phenyl]butanoic acid
  • (3R)-3-[4-[[3-[2-methyl-4-[[(2-methylanilino)-oxomethyl]amino]phenyl]-2-oxo-1-pyridyl]methyl]phenyl]butanoic acid
  • (3R)-3-[4-[[3-[2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-pyridin-1-yl]methyl]phenyl]butanoic acid
  • (3R)-3-[4-[[2-keto-3-[2-methyl-4-(o-tolylcarbamoylamino)phenyl]-1-pyridyl]methyl]phenyl]butyric acid
  • (3R)-3-[4-[[3-[2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridyl]methyl]phenyl]butanoic acid
  • (3R)-3-[4-[[3-[2-methyl-4-[[[(2-methylphenyl)amino]-oxomethyl]amino]phenyl]-2-oxo-1-pyridyl]methyl]phenyl]butanoic acid
  • (3R)-3-[4-[[2-keto-3-[2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]-1-pyridyl]methyl]phenyl]butyric acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, beta 1 (fibronectin receptor, beta polypeptide, antigen CD29 includes MDF2, MSK12) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Brugia malayi Integrin beta pat-3 precursor Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Loa Loa (eye worm) integrin beta-2 Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
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
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0157 0.3869 0.5
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0925 0.127
Schistosoma mansoni phd/f-box containing protein 0.0018 0.0017 0.003
Plasmodium vivax ataxin-2 like protein, putative 0.0023 0.0138 0.0357
Brugia malayi jmjC domain containing protein 0.0068 0.1406 0.1406
Toxoplasma gondii hypothetical protein 0.0054 0.1013 0.2619
Brugia malayi hypothetical protein 0.0023 0.0138 0.0138
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0051 0.0937 0.3957
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0157 0.3869 1
Schistosoma mansoni integrin beta subunit 0.0223 0.5688 1
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0157 0.3869 1
Echinococcus multilocularis Glycoside hydrolase, family 27 0.0114 0.2675 0.3673
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0051 0.0937 0.1647
Brugia malayi jmjC domain containing protein 0.0018 0.0017 0.0017
Leishmania major hypothetical protein, conserved 0.0023 0.0138 0.1475
Loa Loa (eye worm) cytochrome P450 family protein 0.0023 0.0162 0.0162
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.0103 0.2368 1
Echinococcus multilocularis Alpha N acetylgalactosaminidase 0.0114 0.2675 0.3673
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0157 0.3869 1
Echinococcus granulosus lysine specific demethylase 5A 0.0068 0.1406 0.1931
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0048 0.0841 0.0841
Schistosoma mansoni jumonji domain containing protein 0.0018 0.0017 0.003
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0925 0.127
Brugia malayi Kelch motif family protein 0.0057 0.1106 0.1106
Brugia malayi Probable ClpP-like protease 0.0157 0.3869 0.3869
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0157 0.3869 1
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0157 0.3869 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0925 0.1625
Echinococcus granulosus Jumonji AT rich interactive domain 1B 0.0018 0.0017 0.0024
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0925 0.127
Echinococcus granulosus Alpha N acetylgalactosaminidase 0.0114 0.2675 0.3673
Echinococcus multilocularis integrin beta 2 0.028 0.7282 1
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0157 0.3869 0.5313
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0157 0.3869 0.5313
Echinococcus multilocularis Jumonji, AT rich interactive domain 1B 0.0018 0.0017 0.0024
Echinococcus multilocularis JmjC domain containing protein 4 0.0018 0.0017 0.0024
Echinococcus multilocularis Transcription factor, JmjC domain containing protein 0.0068 0.1406 0.1931
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0157 0.3869 1
Loa Loa (eye worm) hypothetical protein 0.0023 0.0138 0.0138
Plasmodium falciparum ataxin-2 like protein, putative 0.0023 0.0138 0.0357
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0054 0.1013 0.2619
Loa Loa (eye worm) hypothetical protein 0.0018 0.0017 0.0017
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0925 0.0925
Brugia malayi hypothetical protein 0.0057 0.1106 0.1106
Echinococcus granulosus integrin beta 2 0.028 0.7282 1
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0018 0.0017 0.1252
Plasmodium vivax JmjC domain containing protein 0.0018 0.0017 0.0045
Schistosoma mansoni jumonji/arid domain-containing protein 0.0068 0.1406 0.2472
Schistosoma mansoni ubiquitously transcribed sex (X/Y) chromosome tetratricopeptide repeat protein-related 0.0018 0.0017 0.003
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0051 0.0937 0.1287
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0076 0.1621 0.285
Echinococcus multilocularis lysine specific demethylase 6a 0.0018 0.0017 0.0024
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0114 0.2675 0.4702
Loa Loa (eye worm) hypothetical protein 0.0057 0.1106 0.1106
Brugia malayi jmjC domain containing protein 0.0018 0.0017 0.0017
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0157 0.3869 0.5
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0051 0.0937 0.0937
Echinococcus multilocularis phd:f box containing protein 0.0018 0.0017 0.0024
Echinococcus granulosus peptidase Clp S14 family 0.0103 0.2368 0.3252
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0925 0.1625
Trichomonas vaginalis alpha-galactosidase/alpha-N-acetylgalactosaminidase, putative 0.0076 0.1621 0.5
Loa Loa (eye worm) jmjC domain-containing protein 0.0068 0.1406 0.1406
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0076 0.1621 0.285
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.0103 0.2368 0.4744
Trypanosoma cruzi PAB1-binding protein , putative 0.0023 0.0138 1
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0054 0.1013 0.2619
Trypanosoma brucei JmjC domain, hydroxylase, putative 0.0018 0.0017 0.1252
Brugia malayi Melibiase family protein 0.0076 0.1621 0.1621
Echinococcus granulosus jumonji domain containing 1A 0.0018 0.0017 0.0024
Schistosoma mansoni phosphatidylserine receptor 0.0018 0.0017 0.003
Loa Loa (eye worm) jmjC domain-containing protein 0.0018 0.0017 0.0017
Brugia malayi Cytochrome P450 family protein 0.0023 0.0162 0.0162
Loa Loa (eye worm) hypothetical protein 0.0157 0.3869 0.3869
Toxoplasma gondii histone lysine demethylase JMJD6a 0.0018 0.0017 0.0045
Toxoplasma gondii melibiase subfamily protein 0.0114 0.2675 0.6914
Plasmodium falciparum JmjC domain-containing protein, putative 0.0018 0.0017 0.0045
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0925 0.0925
Trypanosoma cruzi PAB1-binding protein , putative 0.0023 0.0138 1
Brugia malayi jmjC domain containing protein 0.0068 0.1406 0.1406
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0057 0.1106 0.1106
Loa Loa (eye worm) jmjC domain-containing protein 0.0018 0.0017 0.0017
Echinococcus granulosus Transcription factor JmjC domain containing protein 0.0068 0.1406 0.1931
Toxoplasma gondii LsmAD domain-containing protein 0.0023 0.0138 0.0357
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0925 0.127
Loa Loa (eye worm) hypothetical protein 0.0076 0.1621 0.1621
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.0103 0.2368 1
Loa Loa (eye worm) jmjC domain-containing protein 0.0018 0.0017 0.0017
Echinococcus multilocularis jumonji domain containing 1A 0.0018 0.0017 0.0024
Brugia malayi jmjC domain containing protein 0.0018 0.0017 0.0017
Leishmania major hypothetical protein, conserved 0.0018 0.0017 0.0185
Trypanosoma cruzi JmjC domain, hydroxylase, putative 0.0018 0.0017 0.1252
Loa Loa (eye worm) integrin beta-2 0.0378 1 1
Schistosoma mansoni protein phosphatase 2C 0.0018 0.0017 0.003
Schistosoma mansoni peptidase Clp (S14 family) 0.0157 0.3869 0.6802
Loa Loa (eye worm) hypothetical protein 0.0018 0.0017 0.0017
Brugia malayi jmjC domain containing protein 0.0018 0.0017 0.0017
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0925 0.1625
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0114 0.2675 0.4702
Loa Loa (eye worm) hypothetical protein 0.0018 0.0017 0.0017
Echinococcus multilocularis peptidase Clp (S14 family) 0.0103 0.2368 0.3252
Echinococcus granulosus lysine specific demethylase 6a 0.0018 0.0017 0.0024
Schistosoma mansoni jumonji/arid domain-containing protein 0.0068 0.1406 0.2472
Trypanosoma brucei PAB1-binding protein , putative 0.0023 0.0138 1
Echinococcus granulosus JmjC domain containing protein 4 0.0018 0.0017 0.0024
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0114 0.2675 0.4702
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0051 0.0937 0.1287
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0157 0.3869 1
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0157 0.3869 1
Schistosoma mansoni jumonji domain containing protein 0.0068 0.1406 0.2472
Toxoplasma gondii histone lysine demethylase JMJC1/KDM5D/JARID1D 0.0018 0.0017 0.0045
Echinococcus multilocularis lysine specific demethylase 5A 0.0068 0.1406 0.1931
Schistosoma mansoni alpha-galactosidase/alpha-n-acetylgalactosaminidase 0.0114 0.2675 0.4702
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0157 0.3869 1
Echinococcus granulosus phd:f box containing protein 0.0018 0.0017 0.0024
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0051 0.0937 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0023 0.0138 0.0357

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = -9 Inhibition of integrin alpha4beta1 receptor expressed in Jurkat J6 cells by SPA ChEMBL. 16931004
Log Ki (binding) = 9 Inhibition of integrin alpha4beta1 receptor expressed in Jurkat J6 cells by SPA ChEMBL. 16931004

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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