Detailed information for compound 73496

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 489.027 | Formula: C25H29ClN2O4S
  • H donors: 2 H acceptors: 5 LogP: 4.88 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)CC/C=C\C[C@]1(C2CCC([C@H]1CNS(=O)(=O)c1ccc(cc1)Cl)C2)c1cccnc1
  • InChi: 1S/C25H29ClN2O4S/c26-21-9-11-22(12-10-21)33(31,32)28-17-23-18-7-8-19(15-18)25(23,20-5-4-14-27-16-20)13-3-1-2-6-24(29)30/h1,3-5,9-12,14,16,18-19,23,28H,2,6-8,13,15,17H2,(H,29,30)/b3-1-/t18?,19?,23-,25+/m1/s1
  • InChiKey: JNYXRQXGZKBJFD-NBPMKOLZSA-N  


Substructure search Similarity search

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 thromboxane A synthase 1 (platelet) Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Trypanosoma brucei cytochrome P450, putative thromboxane A synthase 1 (platelet) 534 aa 498 aa 21.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei NADPH-dependent diflavin oxidoreductase 1 0.0207 1 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0207 1 0.5
Trypanosoma brucei NADPH-cytochrome p450 reductase, putative 0.0207 1 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0207 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0207 1 1
Leishmania major p450 reductase, putative 0.0207 1 1
Mycobacterium ulcerans formate dehydrogenase H FdhF 0.0207 1 0.5
Schistosoma mansoni cytochrome P450 reductase 0.0207 1 1
Plasmodium falciparum nitric oxide synthase, putative 0.0207 1 0.5
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.0207 1 1
Trypanosoma cruzi NADPH-dependent FMN/FAD containing oxidoreductase, putative 0.0207 1 0.5
Schistosoma mansoni 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase 0.0128 0.2407 0.2407
Loa Loa (eye worm) FAD binding domain-containing protein 0.0207 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0103 0 0.5
Giardia lamblia Nitric oxide synthase, inducible 0.0183 0.7743 0.5
Trypanosoma cruzi cytochrome P450 reductase, putative 0.0207 1 0.5
Brugia malayi FAD binding domain containing protein 0.0207 1 1
Schistosoma mansoni NADPH flavin oxidoreductase 0.0104 0.0151 0.0151
Giardia lamblia Hypothetical protein 0.0183 0.7743 0.5
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.0207 1 1
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.0207 1 1
Trypanosoma cruzi p450 reductase, putative 0.0207 1 0.5
Chlamydia trachomatis sulfite reductase 0.0128 0.2407 0.5
Trichomonas vaginalis sulfite reductase, putative 0.0207 1 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.0207 1 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.0207 1 1
Toxoplasma gondii flavodoxin domain-containing protein 0.0103 0 0.5
Trypanosoma brucei NADPH--cytochrome P450 reductase, putative 0.0207 1 0.5
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.0207 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.03 uM Compound was evaluated in vitro for inhibition of U 46619 induced aggregation of washed human platelets ChEMBL. 1829485
IC50 (functional) = 0.03 uM Compound was evaluated in vitro for inhibition of U 46619 induced aggregation of washed human platelets ChEMBL. 1829485
IC50 (binding) = 0.34 uM In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid ChEMBL. 1829485
IC50 (binding) = 0.34 uM In vitro inhibition of thromboxane synthase using [14C]-arachidonic acid ChEMBL. 1829485
IC50 (functional) = 10.85 uM Compound was evaluated in vitro for inhibition of U 46619 induced aggregation of human PRP ChEMBL. 1829485
IC50 (functional) = 10.85 uM Compound was evaluated in vitro for inhibition of U 46619 induced aggregation of human PRP ChEMBL. 1829485
pA2 (functional) = 8.49 Compound was evaluated in vitro for inhibition of U 46619 induced contraction of dog saphenous vein ChEMBL. 1829485

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 1829485

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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