Detailed information for compound 223529

Basic information

Technical information
  • TDR Targets ID: 223529
  • Name: (2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3 -[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro -1,2-oxazole-3-carbonyl]amino]propanoic acid
  • MW: 531.624 | Formula: C25H33N5O6S
  • H donors: 4 H acceptors: 6 LogP: 3.01 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)[C@@H](NS(=O)(=O)c1ccc(cc1)C(C)C)CNC(=O)C1=NOC(C1)CCCCNc1ccccn1
  • InChi: 1S/C25H33N5O6S/c1-17(2)18-9-11-20(12-10-18)37(34,35)30-22(25(32)33)16-28-24(31)21-15-19(36-29-21)7-3-5-13-26-23-8-4-6-14-27-23/h4,6,8-12,14,17,19,22,30H,3,5,7,13,15-16H2,1-2H3,(H,26,27)(H,28,31)(H,32,33)/t19?,22-/m0/s1
  • InChiKey: HGURBFCYYSMPRT-BPARTEKVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (2S)-2-[(4-isopropylphenyl)sulfonylamino]-3-[[5-[4-(2-pyridylamino)butyl]-4,5-dihydroisoxazole-3-carbonyl]amino]propanoic acid
  • (2S)-2-[(4-isopropylphenyl)sulfonylamino]-3-[[oxo-[5-[4-(2-pyridylamino)butyl]-4,5-dihydroisoxazol-3-yl]methyl]amino]propanoic acid
  • (2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]-4,5-dihydro-1,2-oxazol-3-yl]carbonylamino]propanoic acid
  • (2S)-2-(p-cumenylsulfonylamino)-3-[[5-[4-(2-pyridylamino)butyl]-2-isoxazoline-3-carbonyl]amino]propionic acid
  • (2S)-2-[(4-propan-2-ylphenyl)sulfonylamino]-3-[[5-[4-(pyridin-2-ylamino)butyl]4,5-dihydro-1,2-oxazole-3-carbonyl]amino]propanoic acid
  • (2S)-2-[(4-isopropylphenyl)sulfonylamino]-3-[[5-[4-(2-pyridylamino)butyl]4,5-dihydroisoxazole-3-carbonyl]amino]propanoic acid
  • (2S)-2-[(4-isopropylphenyl)sulfonylamino]-3-[[5-[4-(2-pyridylamino)butyl]4,5-dihydroisoxazole-3-carbonyl]amino]propionic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
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
Echinococcus multilocularis integrin beta 2 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
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 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni methylthioadenosine phosphorylase 0.0026 0.0163 0.0288
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0026 0.0163 0.0224
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0098 0.2178 0.2998
Echinococcus multilocularis purine nucleoside phosphorylase 0.0123 0.289 0.3978
Loa Loa (eye worm) hypothetical protein 0.0024 0.0133 0.0133
Loa Loa (eye worm) integrin beta-2 0.0378 1 1
Brugia malayi Kelch motif family protein 0.0057 0.1053 0.1053
Chlamydia trachomatis AMP nucleosidase 0.0026 0.0163 0.5
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0123 0.289 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0026 0.0163 1
Brugia malayi hypothetical protein 0.0024 0.0133 0.0133
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0026 0.0163 0.5
Echinococcus multilocularis uridine phosphorylase 1 0.0026 0.0163 0.0224
Loa Loa (eye worm) kelch domain-containing protein family protein 0.0057 0.1053 0.1053
Loa Loa (eye worm) hypothetical protein 0.0098 0.2178 0.2178
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0026 0.0163 1
Schistosoma mansoni integrin beta subunit 0.0223 0.5663 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0123 0.289 0.3978
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0026 0.0163 0.5
Treponema pallidum pfs protein (pfs) 0.0026 0.0163 0.5
Brugia malayi uridine phosphorylase family protein 0.0026 0.0163 0.0163
Echinococcus granulosus uridine phosphorylase 1 0.0026 0.0163 0.0224
Schistosoma mansoni uridine phosphorylase 0.0026 0.0163 0.0288
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.0123 0.289 0.289
Loa Loa (eye worm) uridine phosphorylase 0.0026 0.0163 0.0163
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0026 0.0163 0.5
Plasmodium vivax purine nucleoside phosphorylase, putative 0.0026 0.0163 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0026 0.0163 0.0288
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.2683 0.2683
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0123 0.289 1
Leishmania major methylthioadenosine phosphorylase, putative 0.0026 0.0163 1
Schistosoma mansoni uridine phosphorylase 0.0026 0.0163 0.0288
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0026 0.0163 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0026 0.0163 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0026 0.0163 1
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.2683 0.2683
Echinococcus multilocularis purine nucleoside phosphorylase 0.0098 0.2178 0.2998
Echinococcus granulosus purine nucleoside phosphorylase 0.0123 0.289 0.3978
Brugia malayi MTAP 0.0026 0.0163 0.0163
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0123 0.289 1
Schistosoma mansoni purine nucleoside phosphorylase 0.0123 0.289 0.5104
Loa Loa (eye worm) hypothetical protein 0.0057 0.1053 0.1053
Echinococcus multilocularis purine nucleoside phosphorylase 0.0123 0.289 0.3978
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0123 0.289 1
Toxoplasma gondii phosphorylase family protein 0.0026 0.0163 1
Toxoplasma gondii Purine nucleoside phosphorylase 0.0026 0.0163 1
Echinococcus granulosus methylthioadenosine phosphorylase 0.0026 0.0163 0.0224
Brugia malayi hypothetical protein 0.0057 0.1053 0.1053
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0123 0.289 1
Echinococcus granulosus integrin beta 2 0.028 0.7266 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0026 0.0163 0.5
Toxoplasma gondii phosphorylase family protein 0.0026 0.0163 1
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0026 0.0163 0.5
Plasmodium falciparum purine nucleoside phosphorylase 0.0026 0.0163 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0123 0.289 0.3978
Echinococcus granulosus purine nucleoside phosphorylase 0.0123 0.289 0.3978
Echinococcus granulosus purine nucleoside phosphorylase 0.0123 0.289 0.3978
Echinococcus multilocularis integrin beta 2 0.028 0.7266 1
Treponema pallidum uridine phosphorylase (udp) 0.0026 0.0163 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0123 0.289 0.3978
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0026 0.0163 1
Leishmania major nucleoside phosphorylase-like protein 0.0026 0.0163 1
Entamoeba histolytica hypothetical protein 0.0026 0.0163 0.5
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0026 0.0163 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0123 0.289 0.3978
Echinococcus multilocularis purine nucleoside phosphorylase 0.0123 0.289 0.3978
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0026 0.0163 0.0163
Echinococcus multilocularis purine nucleoside phosphorylase 0.0123 0.289 0.3978
Schistosoma mansoni purine nucleoside phosphorylase 0.0123 0.289 0.5104
Brugia malayi MH2 domain containing protein 0.0116 0.2683 0.2683
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0026 0.0163 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0123 0.289 0.3978
Echinococcus multilocularis purine nucleoside phosphorylase 0.0123 0.289 0.3978
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0123 0.289 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0098 0.2178 0.2998
Schistosoma mansoni methylthioadenosine phosphorylase 0.0026 0.0163 0.0288
Trypanosoma brucei uridine phosphorylase 0.0026 0.0163 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0123 0.289 0.3978

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 170 nM Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen ChEMBL. 10633036
IC50 (binding) = 170 nM Inhibition of vitronectin receptor (alpha V beta 3), expressed on human 293 cells, binding to immobilized fibrinogen ChEMBL. 10633036
IC50 (functional) > 100000 nM Inhibition of platelet aggregation in human platelet rich plasma (PRP) ChEMBL. 10633036
IC50 (functional) > 100000 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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