TDR Targets

Basic information

Technical information

TDR Targets ID: 412747
Name: (3S)-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-/m0/s1
InChiKey: BTYSVIBSJVRJTA-NRFANRHFSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

(3S)-3-[4-[[3-[2-methyl-4-(o-tolylcarbamoylamino)phenyl]-2-oxo-1-pyridyl]methyl]phenyl]butanoic acid
(3S)-3-[4-[[3-[2-methyl-4-[[(2-methylanilino)-oxomethyl]amino]phenyl]-2-oxo-1-pyridyl]methyl]phenyl]butanoic acid
(3S)-3-[4-[[3-[2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-pyridin-1-yl]methyl]phenyl]butanoic acid
(3S)-3-[4-[[2-keto-3-[2-methyl-4-(o-tolylcarbamoylamino)phenyl]-1-pyridyl]methyl]phenyl]butyric acid
(3S)-3-[4-[[3-[2-methyl-4-[(2-methylphenyl)carbamoylamino]phenyl]-2-oxo-1-pyridyl]methyl]phenyl]butanoic acid
(3S)-3-[4-[[3-[2-methyl-4-[[[(2-methylphenyl)amino]-oxomethyl]amino]phenyl]-2-oxo-1-pyridyl]methyl]phenyl]butanoic acid
(3S)-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
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
Schistosoma japonicum	Integrin beta-PS precursor, 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	ko:K06464 integrin beta 2, putative	Get druggable targets OG5_127959	All targets in OG5_127959
Echinococcus multilocularis	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

Ranking Plot

Putative Targets List

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

Activities

Activity type	Activity value	Assay description	Source	Reference
Ki (binding)	= -8.6	Inhibition of integrin alpha4beta1 receptor expressed in Jurkat J6 cells by SPA	ChEMBL.	16931004
Log Ki (binding)	= 8.6	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

PubChem: 23647513

Bibliographic References

1 literature reference was collected for this gene.

If you have references for this compound, please enter them in a user comment (below) or Contact us.

Detailed information for compound 412747