Detailed information for compound 222428

Basic information

Technical information
  • TDR Targets ID: 222428
  • Name: (2S)-2-[(2,6-dichloro-4-phenylphenyl)sulfonyl amino]-3-[[5-[4-(1H-imidazol-2-ylamino)butyl] -4,5-dihydro-1,2-oxazole-3-carbonyl]amino]pro panoic acid
  • MW: 623.508 | Formula: C26H28Cl2N6O6S
  • H donors: 5 H acceptors: 6 LogP: 3.97 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@@H](NS(=O)(=O)c1c(Cl)cc(cc1Cl)c1ccccc1)CNC(=O)C1=NOC(C1)CCCCNc1ncc[nH]1
  • InChi: 1S/C26H28Cl2N6O6S/c27-19-12-17(16-6-2-1-3-7-16)13-20(28)23(19)41(38,39)34-22(25(36)37)15-32-24(35)21-14-18(40-33-21)8-4-5-9-29-26-30-10-11-31-26/h1-3,6-7,10-13,18,22,34H,4-5,8-9,14-15H2,(H,32,35)(H,36,37)(H2,29,30,31)/t18?,22-/m0/s1
  • InChiKey: FHIDQJNETPMUKT-YSYXNDDBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[(2,6-dichloro-4-phenyl-phenyl)sulfonylamino]-3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydroisoxazole-3-carbonyl]amino]propanoic acid
  • (2S)-2-[(2,6-dichloro-4-phenylphenyl)sulfonylamino]-3-[[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydroisoxazol-3-yl]-oxomethyl]amino]propanoic acid
  • (2S)-2-[(2,6-dichloro-4-phenyl-phenyl)sulfonylamino]-3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-4,5-dihydro-1,2-oxazol-3-yl]carbonylamino]propanoic acid
  • (2S)-2-[(2,6-dichloro-4-phenyl-phenyl)sulfonylamino]-3-[[5-[4-(1H-imidazol-2-ylamino)butyl]-2-isoxazoline-3-carbonyl]amino]propionic acid
  • (2S)-2-[(2,6-dichloro-4-phenylphenyl)sulfonylamino]-3-[[5-[4-(1H-imidazol-2-ylamino)butyl]4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid
  • (2S)-2-[(2,6-dichloro-4-phenyl-phenyl)sulfonylamino]-3-[[5-[4-(1H-imidazol-2-ylamino)butyl]4,5-dihydroisoxazole-3-carbonyl]amino]propanoic acid
  • (2S)-2-[(2,6-dichloro-4-phenyl-phenyl)sulfonylamino]-3-[[5-[4-(1H-imidazol-2-ylamino)butyl]4,5-dihydroisoxazole-3-carbonyl]amino]propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens integrin, alpha 2b (platelet glycoprotein IIb of IIb/IIIa complex, antigen CD41) Starlite/ChEMBL References
Homo sapiens integrin, beta 3 (platelet glycoprotein IIIa, antigen CD61) 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 alpha pat-2 Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin alpha Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum Integrin beta-3 precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Echinococcus granulosus integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus multilocularis integrin beta 2 Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum Integrin beta-PS precursor, putative Get druggable targets OG5_127959 All targets in OG5_127959
Brugia malayi Integrin alpha pat-2 precursor Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus multilocularis integrin alpha 3 Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus integrin beta 2 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
Loa Loa (eye worm) 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) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma mansoni integrin beta subunit 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
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0172 0.2526 0.2172
Schistosoma mansoni immunophilin 0.0172 0.2526 0.3164
Loa Loa (eye worm) hypothetical protein 0.014 0.1368 0.1368
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0172 0.2526 0.5
Trichomonas vaginalis immunophilin, putative 0.0172 0.2526 0.5
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.2996 0.1886
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0172 0.2526 0.5
Loa Loa (eye worm) hypothetical protein 0.0145 0.156 0.156
Echinococcus multilocularis fk506 binding protein 0.0172 0.2526 0.2172
Trichomonas vaginalis fk506-binding protein, putative 0.0172 0.2526 0.5
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0172 0.2526 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-12, BmFKBP-12 0.0172 0.2526 0.1341
Schistosoma mansoni integrin alpha 0.0185 0.2996 0.4903
Loa Loa (eye worm) integrin beta-2 0.0378 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0172 0.2526 0.3164
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0172 0.2526 0.5
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0172 0.2526 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0172 0.2526 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0172 0.2526 0.5
Loa Loa (eye worm) hypothetical protein 0.0148 0.1671 0.1671
Echinococcus granulosus integrin beta 2 0.028 0.6452 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0172 0.2526 0.2172
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0172 0.2526 0.5
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0172 0.2526 0.2172
Leishmania major fk506-binding protein 1-like protein 0.0172 0.2526 0.5
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0172 0.2526 0.2526
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0172 0.2526 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0172 0.2526 0.5
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0172 0.2526 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0148 0.1671 0.0468
Loa Loa (eye worm) FKBP5 protein 0.0172 0.2526 0.2526
Schistosoma mansoni immunophilin 0.0172 0.2526 0.3164
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0172 0.2526 0.5
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0172 0.2526 0.5
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.6614 0.6614
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0172 0.2526 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0172 0.2526 0.5
Echinococcus multilocularis integrin beta 2 0.028 0.6452 1
Leishmania major peptidylprolyl isomerase-like protein 0.0172 0.2526 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0172 0.2526 0.5
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0172 0.2526 0.1341
Schistosoma mansoni integrin beta subunit 0.0223 0.4373 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0148 0.1671 0.0468

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4.6 nM Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen ChEMBL. 10633036
IC50 (binding) = 4.6 nM Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen ChEMBL. 10633036
IC50 (functional) = 1600 nM Inhibition of platelet aggregation in human platelet rich plasma (PRP) ChEMBL. 10633036
IC50 (functional) = 1600 nM Inhibition of platelet aggregation in human platelet rich plasma (PRP) ChEMBL. 10633036

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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