Detailed information for compound 948046
Basic information
Technical information
- Name: Unnamed compound
- MW: 319.851 | Formula: C13H22ClN3O2S
-
H donors: 2
H acceptors: 3
LogP: 2.95
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: CS(=O)(=O)Nc1ccncc1NC1CCCCCC1.Cl
- InChi: 1S/C13H21N3O2S.ClH/c1-19(17,18)16-12-8-9-14-10-13(12)15-11-6-4-2-3-5-7-11;/h8-11,15H,2-7H2,1H3,(H,14,16);1H
- InChiKey: UMNWCBZVLJKUJR-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 |
|---|---|---|---|---|
| Brugia malayi | hypothetical protein | 0.0063 | 0.0031 | 1 |
| Giardia lamblia | Rrm3p helicase | 0.2926 | 1 | 1 |
| Onchocerca volvulus | 0.0063 | 0.0031 | 0.5 | |
| Entamoeba histolytica | DNA repair and recombination protein, putative | 0.2926 | 1 | 0.5 |
| Trypanosoma cruzi | DNA repair and recombination helicase protein PIF7, putative | 0.2926 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.0031 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.0031 | 1 |
| Leishmania major | PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative | 0.2926 | 1 | 1 |
| Onchocerca volvulus | Chorion peroxidase homolog | 0.0063 | 0.0031 | 0.5 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0063 | 0.0031 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.0031 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.0031 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0063 | 0.0031 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0063 | 0.0031 | 1 |
| Onchocerca volvulus | 0.0063 | 0.0031 | 0.5 | |
| Onchocerca volvulus | Peroxidasin homolog | 0.0063 | 0.0031 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0063 | 0.0031 | 1 |
| Schistosoma mansoni | peroxidasin | 0.0063 | 0.0031 | 0.0031 |
| Trypanosoma brucei | DNA repair and recombination helicase protein PIF6 | 0.2926 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.0031 | 1 |
| Trypanosoma cruzi | DNA repair and recombination helicase protein PIF6, putative | 0.2926 | 1 | 1 |
| Trichomonas vaginalis | conserved hypothetical protein | 0.2926 | 1 | 1 |
| Onchocerca volvulus | Peroxidase homolog | 0.0063 | 0.0031 | 0.5 |
| Leishmania major | PIF1 helicase-like protein, putative,DNA repair and recombination protein, mitochondrial precursor, putative | 0.2926 | 1 | 1 |
| Echinococcus multilocularis | peroxidasin | 0.0063 | 0.0031 | 0.0031 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0063 | 0.0031 | 0.5 |
| Onchocerca volvulus | Peroxidase homolog | 0.0063 | 0.0031 | 0.5 |
| Trypanosoma cruzi | DNA repair and recombination helicase protein PIF7, putative | 0.2926 | 1 | 1 |
| Onchocerca volvulus | 0.0063 | 0.0031 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.0031 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.0031 | 1 |
| Entamoeba histolytica | hypothetical protein, conserved | 0.2926 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.0031 | 1 |
| Echinococcus multilocularis | ATP dependent DNA helicase PIF1 | 0.2926 | 1 | 1 |
| Onchocerca volvulus | Dual oxidase homolog | 0.0063 | 0.0031 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.0031 | 1 |
| Brugia malayi | Peroxidasin | 0.0063 | 0.0031 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0063 | 0.0031 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.0031 | 1 |
| Loa Loa (eye worm) | blistered cuticle protein 3 | 0.0063 | 0.0031 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.0031 | 1 |
| Schistosoma mansoni | hypothetical protein | 0.2926 | 1 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0063 | 0.0031 | 1 |
| Echinococcus granulosus | peroxidasin | 0.0063 | 0.0031 | 0.0031 |
| Toxoplasma gondii | CMGC kinase, MAPK family (ERK) MAPK-1 | 0.0055 | 0 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.0031 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.0031 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0063 | 0.0031 | 1 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0063 | 0.0031 | 1 |
| Schistosoma mansoni | peroxidasin | 0.0063 | 0.0031 | 0.0031 |
| Trypanosoma brucei | DNA repair and recombination helicase protein PIF7 | 0.2926 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.0031 | 1 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0063 | 0.0031 | 1 |
| Brugia malayi | Blistered cuticle protein 3 | 0.0063 | 0.0031 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.94 uM | Inhibition of COX1 in human whole blood assessed as TXB2 production by enzyme immunoassay | ChEMBL. | 19791801 |
| IC50 (binding) | = 13.53 uM | Inhibition of COX2 in LPS-stimulated human whole blood assessed as PGE2 production by enzyme immunoassay | ChEMBL. | 19791801 |
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: CHEMBL1204025
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.