Detailed information for compound 1576146
Basic information
Technical information
- TDR Targets ID: 1576146
- Name: 2-butoxy-4-(4-methylsulfonylphenyl)-6-(triflu oromethyl)pyrimidine
- MW: 374.378 | Formula: C16H17F3N2O3S
-
H donors: 0
H acceptors: 4
LogP: 3.58
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: CCCCOc1nc(cc(n1)c1ccc(cc1)S(=O)(=O)C)C(F)(F)F
- InChi: 1S/C16H17F3N2O3S/c1-3-4-9-24-15-20-13(10-14(21-15)16(17,18)19)11-5-7-12(8-6-11)25(2,22)23/h5-8,10H,3-4,9H2,1-2H3
- InChiKey: KBPIAEVSGWRJLE-UHFFFAOYSA-N
Network
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Synonyms
- 2-butoxy-4-(4-mesylphenyl)-6-(trifluoromethyl)pyrimidine
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 |
|---|---|---|---|---|
| Onchocerca volvulus | 0.0063 | 0.5 | 0.5 | |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.5 | 0.5 |
| Echinococcus granulosus | peroxidasin | 0.0063 | 0.5 | 0.5 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0063 | 0.5 | 0.5 |
| Onchocerca volvulus | Peroxidase homolog | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.5 | 0.5 |
| Echinococcus multilocularis | peroxidasin | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.5 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0063 | 0.5 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | blistered cuticle protein 3 | 0.0063 | 0.5 | 0.5 |
| Brugia malayi | Peroxidasin | 0.0063 | 0.5 | 0.5 |
| Onchocerca volvulus | Dual oxidase homolog | 0.0063 | 0.5 | 0.5 |
| Schistosoma mansoni | peroxidasin | 0.0063 | 0.5 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.5 | 0.5 |
| Brugia malayi | Blistered cuticle protein 3 | 0.0063 | 0.5 | 0.5 |
| Onchocerca volvulus | Chorion peroxidase homolog | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0063 | 0.5 | 0.5 | |
| Schistosoma mansoni | peroxidasin | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | animal heme peroxidase | 0.0063 | 0.5 | 0.5 |
| Onchocerca volvulus | 0.0063 | 0.5 | 0.5 | |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.5 | 0.5 |
| Onchocerca volvulus | Peroxidase homolog | 0.0063 | 0.5 | 0.5 |
| Onchocerca volvulus | Peroxidasin homolog | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.5 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0063 | 0.5 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0063 | 0.5 | 0.5 |
| Brugia malayi | Animal haem peroxidase family protein | 0.0063 | 0.5 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 21.5 nM | Inhibition of human COX2 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay | ChEMBL. | 19520573 |
| IC50 (binding) | = 158 nM | Inhibition of COX2 in human whole blood assessed as inhibition of lipopolysaccharide-stimulated PGE2 production after 24 hrs by enzyme immunoassay | ChEMBL. | 19520573 |
| IC50 (binding) | = 17410 nM | Inhibition of COX1 in human whole blood assessed as inhibition of lipopolysaccharide-induced TxB2 production after 30 min by enzyme immunoassay | ChEMBL. | 19520573 |
| IC50 (binding) | > 30000 nM | Inhibition of human COX1 expressed in baculovirus-infected SF9 cells assessed as inhibition of arachidonic acid-stimulated PGE2 production treated 1 hr before arachidonic acid challenge by enzyme immunoassay | ChEMBL. | 19520573 |
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: CHEMBL550126
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.