Detailed information for compound 1814925
Basic information
Technical information
- Name: Unnamed compound
- MW: 438.467 | Formula: C20H21F3N4O2S
-
H donors: 1
H acceptors: 4
LogP: 3.43
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: Cn1cccc1CCCNc1cc(nc(n1)c1ccc(cc1)S(=O)(=O)C)C(F)(F)F
- InChi: 1S/C20H21F3N4O2S/c1-27-12-4-6-15(27)5-3-11-24-18-13-17(20(21,22)23)25-19(26-18)14-7-9-16(10-8-14)30(2,28)29/h4,6-10,12-13H,3,5,11H2,1-2H3,(H,24,25,26)
- InChiKey: YINJPFCODKLEMT-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
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 | No 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 |
|---|---|---|---|---|
| Mycobacterium ulcerans | FAD-linked oxidoreductase | 0.015 | 1 | 1 |
| Giardia lamblia | Hypothetical protein | 0.0075 | 0.3063 | 0.5 |
| Loa Loa (eye worm) | FAD binding domain-containing protein | 0.0085 | 0.3955 | 0.3319 |
| Trichomonas vaginalis | sulfite reductase, putative | 0.0085 | 0.3955 | 1 |
| Leishmania major | NADPH-cytochrome p450 reductase-like protein | 0.0085 | 0.3955 | 0.1286 |
| Brugia malayi | FAD binding domain containing protein | 0.0085 | 0.3955 | 1 |
| Echinococcus multilocularis | ubiquinone biosynthesis monooxygenase COQ6 | 0.015 | 1 | 1 |
| Trypanosoma brucei | Monooxygenase, putative | 0.015 | 1 | 1 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.015 | 1 | 0.5 |
| Mycobacterium leprae | possibleputative FAD-linked oxidoreductase | 0.015 | 1 | 0.5 |
| Schistosoma mansoni | NADPH flavin oxidoreductase | 0.0043 | 0.006 | 0.006 |
| Loa Loa (eye worm) | hypothetical protein | 0.0085 | 0.3955 | 0.3319 |
| Echinococcus granulosus | NADPH dependent diflavin oxidoreductase 1 | 0.0085 | 0.3955 | 0.3319 |
| Giardia lamblia | Nitric oxide synthase, inducible | 0.0075 | 0.3063 | 0.5 |
| Schistosoma mansoni | hypothetical protein | 0.015 | 1 | 1 |
| Echinococcus multilocularis | NADPH dependent diflavin oxidoreductase 1 | 0.0085 | 0.3955 | 0.3319 |
| Leishmania major | p450 reductase, putative | 0.0085 | 0.3955 | 0.1286 |
| Trypanosoma brucei | kynurenine 3-monooxygenase, putative | 0.015 | 1 | 1 |
| Mycobacterium ulcerans | oxidoreductase | 0.015 | 1 | 1 |
| Toxoplasma gondii | FAD binding domain-containing protein | 0.015 | 1 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.015 | 1 | 1 |
| Toxoplasma gondii | FAD binding domain-containing protein | 0.015 | 1 | 1 |
| Plasmodium falciparum | FAD-dependent monooxygenase, putative | 0.015 | 1 | 1 |
| Trypanosoma cruzi | hypothetical protein, conserved | 0.015 | 1 | 1 |
| Plasmodium vivax | NADPH-cytochrome p450 reductase, putative | 0.0085 | 0.3955 | 0.1286 |
| Mycobacterium ulcerans | hypothetical protein | 0.015 | 1 | 1 |
| Plasmodium vivax | hypothetical protein, conserved | 0.015 | 1 | 1 |
| Plasmodium vivax | FAD-dependent monooxygenase, putative | 0.015 | 1 | 1 |
| Mycobacterium tuberculosis | Possible oxidoreductase | 0.015 | 1 | 0.5 |
| Mycobacterium tuberculosis | Probable oxidoreductase | 0.015 | 1 | 0.5 |
| Mycobacterium ulcerans | oxidoreductase GMC-type | 0.015 | 1 | 1 |
| Leishmania major | hypothetical protein, conserved | 0.015 | 1 | 1 |
| Mycobacterium tuberculosis | Possible oxidoreductase | 0.015 | 1 | 0.5 |
| Echinococcus multilocularis | NADPH cytochrome P450 reductase | 0.0085 | 0.3955 | 0.3319 |
| Leishmania major | hypothetical protein, conserved | 0.015 | 1 | 1 |
| Mycobacterium ulcerans | oxidoreductase | 0.015 | 1 | 1 |
| Echinococcus granulosus | protein MICAL 3 | 0.015 | 1 | 1 |
| Echinococcus granulosus | NADPH cytochrome P450 reductase | 0.0085 | 0.3955 | 0.3319 |
| Brugia malayi | flavodoxin family protein | 0.0085 | 0.3955 | 1 |
| Mycobacterium ulcerans | membrane-associated oxidoreductase | 0.015 | 1 | 1 |
| Echinococcus granulosus | ubiquinone biosynthesis monooxygenase COQ6 | 0.015 | 1 | 1 |
| Schistosoma mansoni | monoxygenase | 0.015 | 1 | 1 |
| Mycobacterium ulcerans | hypothetical protein | 0.015 | 1 | 1 |
| Mycobacterium tuberculosis | Possible oxidoreductase | 0.015 | 1 | 0.5 |
| Trypanosoma cruzi | Monooxygenase, putative | 0.015 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.015 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | 2-polyprenyl-6-methoxyphenol 4-hydroxylase | 0.015 | 1 | 0.5 |
| Mycobacterium ulcerans | FAD-dependent oxidoreductase | 0.015 | 1 | 1 |
| Schistosoma mansoni | 5-methyl tetrahydrofolate-homocysteine methyltransferase reductase | 0.0052 | 0.0952 | 0.0952 |
| Echinococcus multilocularis | protein MICAL 3 | 0.015 | 1 | 1 |
| Schistosoma mansoni | cytochrome P450 reductase | 0.0085 | 0.3955 | 0.3955 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 3.59988 | Inhibition of COX2 in Homo sapiens (human) whole blood | ChEMBL. | No reference |
| IC50 (binding) | = 3980 nM | Inhibition of COX2 in Homo sapiens (human) whole blood | ChEMBL. | No reference |
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: CHEMBL2234866
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.