Detailed information for compound 1756277
Basic information
Technical information
- Name: Unnamed compound
- MW: 408.467 | Formula: C18H17FN2O4S2
-
H donors: 1
H acceptors: 5
LogP: 2.66
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CCS(=O)(=O)c1nc(c([nH]1)c1ccc(cc1)S(=O)(=O)C)c1ccc(cc1)F
- InChi: 1S/C18H17FN2O4S2/c1-3-27(24,25)18-20-16(12-4-8-14(19)9-5-12)17(21-18)13-6-10-15(11-7-13)26(2,22)23/h4-11H,3H2,1-2H3,(H,20,21)
- InChiKey: SYAQGJMIDFJIMM-UHFFFAOYSA-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 | prostaglandin-endoperoxide synthase 2 (prostaglandin G/H synthase and cyclooxygenase) | Starlite/ChEMBL | References |
| Homo sapiens | prostaglandin-endoperoxide synthase 1 (prostaglandin G/H synthase and cyclooxygenase) | 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
No druggable targets predicted by sequence similarity
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | sodium:potassium dependent atpase beta subunit | 0.8603 | 0.627 | 0.9 |
| Echinococcus granulosus | serine threonine protein kinase nrc | 0.87 | 0.6344 | 0.9211 |
| Schistosoma mansoni | serine/threonine-protein kinase | 0.9061 | 0.6622 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 1.3449 | 1 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 1.3449 | 1 | 1 |
| Plasmodium vivax | rac-beta serine/threonine protein kinase, putative | 0.87 | 0.6344 | 1 |
| Trypanosoma brucei | rac serine-threonine kinase, putative | 1.3449 | 1 | 1 |
| Leishmania major | protein kinase, putative | 0.0458 | 0 | 0.5 |
| Toxoplasma gondii | AGC kinase | 1.3088 | 0.9722 | 1 |
| Echinococcus granulosus | serine/threonine protein kinase | 0.9061 | 0.6622 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 0.4485 | 0.31 | 0.31 |
| Giardia lamblia | Kinase, AGC PKA | 0.87 | 0.6344 | 0.5 |
| Trichomonas vaginalis | AGC family protein kinase | 1.3449 | 1 | 1 |
| Brugia malayi | p70 ribosomal S6 kinase beta | 1.3088 | 0.9722 | 0.9597 |
| Entamoeba histolytica | protein kinase 2, putative | 0.87 | 0.6344 | 0.6344 |
| Trichomonas vaginalis | AGC family protein kinase | 0.4485 | 0.31 | 0.31 |
| Echinococcus multilocularis | Glutaredoxin protein 5 | 0.8603 | 0.627 | 0.9 |
| Echinococcus granulosus | Glutaredoxin protein 5 | 0.8603 | 0.627 | 0.9 |
| Echinococcus granulosus | nervana 2 | 0.8603 | 0.627 | 0.9 |
| Leishmania major | folate/biopterin transporter, putative | 0.0458 | 0 | 0.5 |
| Trichomonas vaginalis | AGC family protein kinase | 1.3449 | 1 | 1 |
| Echinococcus multilocularis | sodium:potassium dependent atpase beta subunit | 0.8603 | 0.627 | 0.9 |
| Echinococcus granulosus | calcium:calmodulin dependent protein kinase | 0.87 | 0.6344 | 0.9211 |
| Trypanosoma cruzi | rac serine-threonine kinase, putative | 0.87 | 0.6344 | 0.958 |
| Schistosoma mansoni | serine/threonine-protein kinase | 0.9061 | 0.6622 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 1.3449 | 1 | 1 |
| Entamoeba histolytica | protein kinase, putative | 1.3449 | 1 | 1 |
| Entamoeba histolytica | protein kinase, putative | 1.3088 | 0.9722 | 0.9722 |
| Trypanosoma cruzi | rac serine-threonine kinase, putative | 0.9061 | 0.6622 | 1 |
| Entamoeba histolytica | protein kinase, putative | 1.3449 | 1 | 1 |
| Trichomonas vaginalis | serine/threonine-protein kinase sgk, putative | 0.4388 | 0.3026 | 0.3026 |
| Echinococcus multilocularis | nervana 2 | 0.8603 | 0.627 | 0.9 |
| Leishmania major | protein kinase, putative | 0.0458 | 0 | 0.5 |
| Entamoeba histolytica | PH domain containing protein kinase, putative | 0.9061 | 0.6622 | 0.6622 |
| Leishmania major | serine/threonine-protein kinase a, putative | 0.0458 | 0 | 0.5 |
| Entamoeba histolytica | protein kinase, putative | 0.4485 | 0.31 | 0.31 |
| Loa Loa (eye worm) | AGC/AKT protein kinase | 1.3449 | 1 | 1 |
| Leishmania major | protein kinase, putative,serine/threonine protein kinase, putative | 0.0458 | 0 | 0.5 |
| Trypanosoma cruzi | Protein kinase B | 0.9061 | 0.6622 | 1 |
| Leishmania major | rac serine-threonine kinase, putative,protein kinase, putative | 0.0458 | 0 | 0.5 |
| Echinococcus multilocularis | nervana 2 | 0.8603 | 0.627 | 0.9 |
| Entamoeba histolytica | PH domain containing protein kinase, putative | 0.9061 | 0.6622 | 0.6622 |
| Echinococcus multilocularis | serine threonine protein kinase nrc serine threonine protein kinase gad | 0.87 | 0.6344 | 0.9211 |
| Trichomonas vaginalis | AGC family protein kinase | 0.4485 | 0.31 | 0.31 |
| Echinococcus multilocularis | rac serine:threonine kinase | 0.9061 | 0.6622 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 1.3449 | 1 | 1 |
| Echinococcus granulosus | nervana 2 | 0.8603 | 0.627 | 0.9 |
| Loa Loa (eye worm) | AGC/RSK/P70 protein kinase | 1.3088 | 0.9722 | 0.9597 |
| Plasmodium falciparum | RAC-beta serine/threonine protein kinase | 0.87 | 0.6344 | 1 |
| Trichomonas vaginalis | AGC family protein kinase | 0.4846 | 0.3378 | 0.3378 |
| Trichomonas vaginalis | AGC family protein kinase | 1.3449 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.31 uM | Inhibition of COX2 in human blood assessed as TxB2 level after 1 hr by enzyme immunoassay | ChEMBL. | 23473947 |
| IC50 (binding) | = 0.4 uM | Inhibition of COX1 in human blood assessed as PGE2 level incubated for 15 mins prior to LPS-challenge measured after 24 hrs by enzyme immunoassay | ChEMBL. | 23473947 |
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.
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
- ChEMBL: CHEMBL2347675
Bibliographic References
1 literature reference was collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.