Detailed information for compound 258372

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 518.957 | Formula: C23H30ClF3N4O4
  • H donors: 3 H acceptors: 5 LogP: -0.67 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)C[C@H](c1ncc(cc1Cl)C(F)(F)F)NC(=O)[C@@H]1CCCN(C1)C(=O)CCC1CCNCC1
  • InChi: 1S/C23H30ClF3N4O4/c24-17-10-16(23(25,26)27)12-29-21(17)18(11-20(33)34)30-22(35)15-2-1-9-31(13-15)19(32)4-3-14-5-7-28-8-6-14/h10,12,14-15,18,28H,1-9,11,13H2,(H,30,35)(H,33,34)/t15-,18-/m1/s1
  • InChiKey: FNPWXTKGJJVKAY-CRAIPNDOSA-N  

Network

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Synonyms

No synonyms found for this compound

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) References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni integrin beta subunit Get druggable targets OG5_127959 All targets in OG5_127959
Schistosoma japonicum ko:K06476 integrin alpha 2B, putative Get druggable targets OG5_129341 All targets in OG5_129341
Loa Loa (eye worm) integrin beta-2 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Echinococcus granulosus integrin alpha 3 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
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_129341 All targets in OG5_129341
Brugia malayi Integrin alpha pat-2 precursor 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
Schistosoma japonicum Integrin beta-PS 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 japonicum IPR013513,Integrin alpha chain, C-terminal cytoplasmic region,domain-containing Get druggable targets OG5_129341 All targets in OG5_129341
Schistosoma japonicum ko:K06464 integrin beta 2, putative Get druggable targets OG5_127959 All targets in OG5_127959
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
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

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0398 1 0.5
Onchocerca volvulus Putative GMP reductase 0.0165 0.0991 0.5
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.0398 1 0.5
Echinococcus granulosus integrin beta 2 0.028 0.5447 0.5414
Echinococcus multilocularis integrin beta 2 0.028 0.5447 0.5414
Leishmania major inosine-5-monophosphate dehydrogenase 0.0398 1 0.5
Loa Loa (eye worm) GMP reductase 0.0165 0.0991 0.0991
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.0398 1 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0165 0.0991 0.0991
Loa Loa (eye worm) integrin beta-2 0.0378 0.9248 0.9248
Brugia malayi inosine-5'-monophosphate dehydrogenase 0.0165 0.0991 0.0991
Trypanosoma cruzi GMP reductase 0.0398 1 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0209 0.2679 0.0954
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.0398 1 1
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.0398 1 1
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0374 0.9085 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.0398 1 1
Brugia malayi Integrin beta pat-3 precursor 0.0378 0.9248 0.9248
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.0398 1 1
Brugia malayi GMP reductase 0.0165 0.0991 0.0991
Loa Loa (eye worm) integrin alpha pat-2 0.0285 0.562 0.562
Loa Loa (eye worm) hypothetical protein 0.0145 0.0205 0.0205
Toxoplasma gondii IMP dehydrogenas 0.0398 1 0.5
Schistosoma mansoni integrin beta subunit 0.0223 0.3219 0.1787
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0374 0.9085 0.5
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0374 0.9085 0.8869
Echinococcus granulosus inosine 5' monophosphate dehydrogenase 2 0.0398 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0398 1 0.5
Loa Loa (eye worm) IMP dehydrogenase 1 0.0398 1 1
Echinococcus multilocularis inosine 5' monophosphate dehydrogenase 2 0.0398 1 1
Leishmania major guanosine monophosphate reductase 0.0398 1 0.5
Trypanosoma cruzi GMP reductase 0.0398 1 0.5
Trypanosoma brucei GMP reductase 0.0398 1 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.0398 1 0.5
Brugia malayi Integrin alpha pat-2 precursor 0.0185 0.1744 0.1744

Activities

Activity type Activity value Assay description Source Reference
Duration (functional) = 30 min Ex vivo duration of inhibition of ADP-induced canine platelet aggregation by 3 mg/kg. ChEMBL. 10602710
IC50 (binding) = 66.8 nM In vitro inhibition of biotinylated fibrinogen binding to immobolized fibrinogen receptor. ChEMBL. 10602710
IC50 (binding) = 66.8 nM In vitro inhibition of biotinylated fibrinogen binding to immobolized fibrinogen receptor. ChEMBL. 10602710
IC50 (functional) = 11.8 uM In vitro inhibitory potency against human gel filtered platelet (GFP) aggregation ChEMBL. 10602710
IC50 (functional) = 11.8 uM In vitro inhibitory potency against human gel filtered platelet (GFP) aggregation ChEMBL. 10602710

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 10602710

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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