Detailed information for compound 39451

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 525.059 | Formula: C28H29ClN2O4S
  • H donors: 2 H acceptors: 5 LogP: 5.54 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: OC(=O)CCC/C=C\c1cc(Cc2cccnc2)cc2c1CCC(C2)NS(=O)(=O)c1ccc(cc1)Cl
  • InChi: 1S/C28H29ClN2O4S/c29-24-8-11-26(12-9-24)36(34,35)31-25-10-13-27-22(6-2-1-3-7-28(32)33)16-21(17-23(27)18-25)15-20-5-4-14-30-19-20/h2,4-6,8-9,11-12,14,16-17,19,25,31H,1,3,7,10,13,15,18H2,(H,32,33)/b6-2-
  • InChiKey: RSQAZQBGWOZCCY-KXFIGUGUSA-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 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
Echinococcus multilocularis fructose 1,6 bisphosphatase 1 0.0154 1 1
Echinococcus multilocularis epidermal growth factor receptor 0.0147 0.9333 0.9333
Echinococcus granulosus fructose 16 bisphosphatase 1 0.0154 1 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0147 0.9333 0.9323
Toxoplasma gondii fructose-bisphospatase II 0.0154 1 1
Brugia malayi Furin-like cysteine rich region family protein 0.0147 0.9333 0.9323
Schistosoma mansoni tyrosine kinase 0.0079 0.3079 0.2983
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0047 0.0135 0.0135
Schistosoma mansoni fructose-16-bisphosphatase-related 0.0154 1 1
Schistosoma mansoni tyrosine kinase 0.0078 0.3002 0.2906
Echinococcus granulosus epidermal growth factor receptor 0.0147 0.9333 0.9323
Echinococcus multilocularis insulin receptor 0.0047 0.0135 0.0135
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0154 1 1
Schistosoma mansoni tyrosine kinase 0.0078 0.3002 0.2906
Echinococcus multilocularis epidermal growth factor receptor 0.0079 0.3079 0.3079
Trypanosoma brucei fructose-1,6-bisphosphatase 0.0154 1 1
Trypanosoma cruzi fructose-1,6-bisphosphatase, cytosolic, putative 0.0154 1 1
Loa Loa (eye worm) fructose-1,6-bisphosphatase 0.0154 1 1
Echinococcus granulosus epidermal growth factor receptor 0.0079 0.3079 0.2983
Leishmania major 0.0154 1 0.5
Schistosoma mansoni tyrosine kinase 0.0078 0.3002 0.2906
Schistosoma mansoni tyrosine kinase 0.0079 0.3079 0.2983
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0079 0.3079 0.2983
Schistosoma mansoni tyrosine kinase 0.0147 0.9333 0.9323

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 0.09 uM Inhibitory concentration required for the inhibition of U-46,619 induced aggregation of human platelets. ChEMBL. 9871770
IC50 (functional) = 0.09 uM Inhibitory concentration required for the inhibition of U-46,619 induced aggregation of human platelets. ChEMBL. 9871770
IC50 (binding) = 4.2 uM Anti-synthetase activity against TXA2 synthase in human whole blood assay ChEMBL. 9871770
IC50 (binding) = 4.2 uM Anti-synthetase activity against TXA2 synthase in human whole blood assay ChEMBL. 9871770
pA2 (functional) = 8.6 Inhibition of U-46,619 induced contraction of isolated rabbit saphenous vein. ChEMBL. 9871770

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9871770

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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