TDR Targets

Basic information

Technical information

TDR Targets ID: 58886
Name: (2S)-2-[[(4S)-3-acetyl-1,3-thiazolidine-4-car bonyl]amino]-3-[4-[(3,5-dichloropyridine-4-ca rbonyl)amino]phenyl]propanoic acid
MW: 511.378 | Formula: C21H20Cl2N4O5S
H donors: 3 H acceptors: 6 LogP: 2.23 Rotable bonds: 10
Rule of 5 violations (Lipinski): 2
SMILES: OC(=O)[C@@H](NC(=O)[C@H]1CSCN1C(=O)C)Cc1ccc(cc1)NC(=O)c1c(Cl)cncc1Cl
InChi: 1S/C21H20Cl2N4O5S/c1-11(28)27-10-33-9-17(27)19(29)26-16(21(31)32)6-12-2-4-13(5-3-12)25-20(30)18-14(22)7-24-8-15(18)23/h2-5,7-8,16-17H,6,9-10H2,1H3,(H,25,30)(H,26,29)(H,31,32)/t16-,17+/m0/s1
InChiKey: BXXARJACSOMMKX-DLBZAZTESA-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

(2S)-2-[[(4S)-3-acetylthiazolidine-4-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
(2S)-2-[[[(4S)-3-acetyl-4-thiazolidinyl]-oxomethyl]amino]-3-[4-[[(3,5-dichloro-4-pyridyl)-oxomethyl]amino]phenyl]propanoic acid
(2S)-3-[4-[(3,5-dichloropyridin-4-yl)carbonylamino]phenyl]-2-[[(4S)-3-ethanoyl-1,3-thiazolidin-4-yl]carbonylamino]propanoic acid
(2S)-2-[[(4S)-3-acetylthiazolidine-4-carbonyl]amino]-3-[4-[(3,5-dichloroisonicotinoyl)amino]phenyl]propionic acid
(2S)-2-[[(4S)-3-acetyl1,3-thiazolidine-4-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propanoic acid
(2S)-2-[[(4S)-3-acetylthiazolidine-4-carbonyl]amino]-3-[4-[(3,5-dichloropyridine-4-carbonyl)amino]phenyl]propionic 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
Homo sapiens	integrin, alpha 4 (antigen CD49D, alpha 4 subunit of VLA-4 receptor)		References

Predicted pathogen targets for this compound

By orthology

Species	Potential target	Known druggable target/s	Ortholog Group
Brugia malayi	Integrin beta pat-3 precursor	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	ko:K06464 integrin beta 2, 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 multilocularis	integrin beta 2	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
Schistosoma mansoni	integrin alpha-4	Get druggable targets OG5_133980	All targets in OG5_133980
Schistosoma japonicum	Integrin beta-3 precursor, putative	Get druggable targets OG5_127959	All targets in OG5_127959

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
Echinococcus multilocularis	integrin alpha 3	integrin, alpha 4 (antigen CD49D, alpha 4 subunit of VLA-4 receptor)	1032 aa	873 aa	22.0 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Loa Loa (eye worm)	nucleolar RNA-associated protein alpha	0.0308	0.615	0.789
Loa Loa (eye worm)	hypothetical protein	0.0099	0.1234	0.1583
Loa Loa (eye worm)	carboxylesterase	0.0276	0.5381	0.6903
Loa Loa (eye worm)	integrin alpha pat-2	0.011	0.15	0.1924
Mycobacterium ulcerans	carboxylesterase, LipT	0.0047	0	0.5
Echinococcus multilocularis	integrin alpha 3	0.0053	0.0149	0.0243
Loa Loa (eye worm)	hypothetical protein	0.0052	0.013	0.0167
Schistosoma mansoni	niemann-pick C1 (NPC1)	0.0101	0.127	0.127
Schistosoma mansoni	hypothetical protein	0.018	0.3128	0.3128
Echinococcus granulosus	integrin alpha ps	0.0053	0.0149	0.0243
Loa Loa (eye worm)	pigment dispersing factor receptor c	0.0103	0.1321	0.1695
Brugia malayi	Integrin alpha cytoplasmic region family protein	0.0053	0.0149	0.0192
Echinococcus multilocularis	protein dispatched 1	0.0049	0.0046	0.0075
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0257	0.0329
Echinococcus granulosus	integrin beta 2	0.028	0.5491	0.8928
Echinococcus multilocularis	geminin	0.018	0.3128	0.5087
Echinococcus granulosus	expressed conserved protein	0.0093	0.1093	0.1777
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0149	0.0192
Schistosoma mansoni	integrin alpha-ps	0.011	0.15	0.15
Echinococcus granulosus	Niemann Pick C1 protein	0.0142	0.2233	0.3631
Echinococcus multilocularis	carboxylesterase 5A	0.0276	0.5381	0.8749
Mycobacterium tuberculosis	Carboxylesterase LipT	0.0047	0	0.5
Brugia malayi	Integrin beta pat-3 precursor	0.0378	0.7795	1
Loa Loa (eye worm)	hypothetical protein	0.007	0.0557	0.0715
Brugia malayi	Carboxylesterase family protein	0.0276	0.5381	0.6903
Schistosoma mansoni	integrin alpha	0.011	0.15	0.15
Brugia malayi	hypothetical protein	0.0057	0.0257	0.0329
Echinococcus granulosus	Niemann Pick C1 protein	0.0099	0.1234	0.2007
Brugia malayi	Calcitonin receptor-like protein seb-1	0.0103	0.1321	0.1695
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0047	0	0.5
Echinococcus multilocularis	integrin alpha ps	0.011	0.15	0.2439
Schistosoma mansoni	integrin alpha-ps	0.0057	0.0257	0.0257
Loa Loa (eye worm)	integrin beta-2	0.0378	0.7795	1
Loa Loa (eye worm)	hypothetical protein	0.0276	0.5381	0.6903
Entamoeba histolytica	Niemann-Pick C1 protein, putative	0.0099	0.1234	0.5
Trichomonas vaginalis	carboxylesterase domain containing protein, putative	0.0047	0	0.5
Echinococcus multilocularis	snurportin 1	0.0308	0.615	1
Brugia malayi	latrophilin 2 splice variant baaae	0.007	0.0557	0.0715
Echinococcus multilocularis	expressed conserved protein	0.0093	0.1093	0.1777
Schistosoma mansoni	integrin beta subunit	0.0223	0.414	0.414
Schistosoma mansoni	hypothetical protein	0.007	0.0557	0.0557
Brugia malayi	ecdysteroid receptor	0.0195	0.349	0.4477
Mycobacterium tuberculosis	POSSIBLE PARA-NITROBENZYL ESTERASE (FRAGMENT)	0.0047	0	0.5
Echinococcus granulosus	snurportin 1	0.0308	0.615	1
Brugia malayi	Carboxylesterase family protein	0.0276	0.5381	0.6903
Loa Loa (eye worm)	hypothetical protein	0.0276	0.5381	0.6903
Schistosoma mansoni	hypothetical protein	0.018	0.3128	0.3128
Echinococcus granulosus	acetylcholinesterase	0.0276	0.5381	0.8749
Echinococcus multilocularis	Niemann Pick C1 protein	0.0142	0.2233	0.3631
Loa Loa (eye worm)	hypothetical protein	0.0053	0.0149	0.0192
Echinococcus multilocularis	Niemann Pick C1 protein	0.0099	0.1234	0.2007
Loa Loa (eye worm)	acetylcholinesterase 1	0.0276	0.5381	0.6903
Brugia malayi	RNA, U transporter 1	0.0082	0.0836	0.1072
Brugia malayi	Kelch motif family protein	0.0057	0.0257	0.0329
Loa Loa (eye worm)	kelch domain-containing protein family protein	0.0057	0.0257	0.0329
Echinococcus granulosus	geminin	0.018	0.3128	0.5087
Brugia malayi	Niemann-Pick C1 protein precursor	0.0099	0.1234	0.1583
Echinococcus granulosus	acetylcholinesterase	0.0276	0.5381	0.8749
Brugia malayi	Integrin alpha pat-2 precursor	0.011	0.15	0.1924
Loa Loa (eye worm)	hypothetical protein	0.0103	0.1321	0.1695
Echinococcus multilocularis	acetylcholinesterase	0.0276	0.5381	0.8749
Echinococcus multilocularis	integrin alpha ps	0.011	0.15	0.2439
Schistosoma mansoni	hypothetical protein	0.0308	0.615	0.615
Loa Loa (eye worm)	hypothetical protein	0.0195	0.349	0.4477
Onchocerca volvulus	Bile acid receptor homolog	0.0195	0.349	1
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0257	0.0329
Echinococcus granulosus	integrin alpha ps	0.011	0.15	0.2439
Loa Loa (eye worm)	hypothetical protein	0.0057	0.0257	0.0329
Echinococcus multilocularis	integrin alpha ps	0.0053	0.0149	0.0243
Schistosoma mansoni	hypothetical protein	0.0053	0.0149	0.0149
Schistosoma mansoni	nuclear hormone receptor superfamily protein-related	0.0368	0.7555	0.7555
Echinococcus multilocularis	integrin beta 2	0.028	0.5491	0.8928
Trichomonas vaginalis	spcc417.12 protein, putative	0.0047	0	0.5
Echinococcus granulosus	integrin alpha 3	0.0053	0.0149	0.0243
Echinococcus multilocularis	acetylcholinesterase	0.0276	0.5381	0.8749
Brugia malayi	Corticotropin releasing factor receptor 2 precursor, putative	0.0103	0.1321	0.1695
Schistosoma mansoni	family S9 non-peptidase homologue (S09 family)	0.0276	0.5381	0.5381
Echinococcus granulosus	carboxylesterase 5A	0.0276	0.5381	0.8749

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.5 nM	Inhibition of VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay.	ChEMBL.	12039569
IC50 (binding)	= 0.5 nM	Inhibition of VLA-4 expressed in Jurkat cell line, in a cell-based adhesion assay.	ChEMBL.	12039569
IC50 (binding)	= 0.6 nM	Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay.	ChEMBL.	12039569
IC50 (binding)	= 0.6 nM	Inhibition of VLA-4 from HL60 lysate in a protein-based ligand binding assay.	ChEMBL.	12039569
k (ADMET)	= 3.7 hr-1	Compound was evaluated for rate of clearance by using IPRL (Isolated Perfused Rat Liver)	ChEMBL.	12039569

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

ChEMBL: CHEMBL290751
PubChem: 10255795

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 58886