Detailed information for compound 1516357
Basic information
Technical information
- Name: Unnamed compound
- MW: 355.32 | Formula: C13H11F2N5O3S
-
H donors: 2
H acceptors: 5
LogP: 1.9
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: CCS(=O)(=O)Nc1n[nH]c2c1cnc(n2)Oc1ccc(cc1F)F
- InChi: 1S/C13H11F2N5O3S/c1-2-24(21,22)20-12-8-6-16-13(17-11(8)18-19-12)23-10-4-3-7(14)5-9(10)15/h3-6H,2H2,1H3,(H2,16,17,18,19,20)
- InChiKey: PZUCDXDZRRTQPH-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 | mitogen-activated protein kinase 14 | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
By sequence similarity to non orthologous known druggable targets
| Species | Potential target | Known druggable target | Length | Alignment span | Identity |
|---|---|---|---|---|---|
| Trypanosoma brucei | mitogen-activated protein kinase 5 | mitogen-activated protein kinase 14 | 360 aa | 336 aa | 33.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Leishmania major | cytochrome p450-like protein | 0.0129 | 0.4592 | 0.7195 |
| Echinococcus multilocularis | mitogen activated protein kinase 14 | 0.0152 | 0.6382 | 1 |
| Brugia malayi | P38 map kinase family protein 2 | 0.0152 | 0.6382 | 0.6382 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0129 | 0.4592 | 0.4592 |
| Echinococcus granulosus | mitogen activated protein kinase 14 | 0.0152 | 0.6382 | 1 |
| Mycobacterium ulcerans | cytochrome P450 185A4 Cyp185A4 | 0.0129 | 0.4592 | 1 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0129 | 0.4592 | 0.7195 |
| Trypanosoma cruzi | cytochrome P450, putative | 0.0129 | 0.4592 | 0.7195 |
| Leishmania major | mitogen-activated protein kinase 3, putative,map kinase 3, putative | 0.0152 | 0.6382 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.0129 | 0.4592 | 0.4592 |
| Trypanosoma brucei | cytochrome P450, putative | 0.0129 | 0.4592 | 0.7195 |
| Trypanosoma cruzi | mitogen-activated protein kinase 3, putative | 0.0152 | 0.6382 | 1 |
| Loa Loa (eye worm) | CYP4Cod1 | 0.0129 | 0.4592 | 0.4592 |
| Loa Loa (eye worm) | CMGC/MAPK/P38 protein kinase | 0.0152 | 0.6382 | 0.6382 |
| Loa Loa (eye worm) | cytochrome P450 family protein | 0.0129 | 0.4592 | 0.4592 |
| Echinococcus multilocularis | mitogen activated protein kinase 14 | 0.0152 | 0.6382 | 1 |
| Trypanosoma brucei | mitogen-activated protein kinase 3, putative | 0.0152 | 0.6382 | 1 |
| Brugia malayi | Cytochrome P450 family protein | 0.0129 | 0.4592 | 0.4592 |
| Echinococcus multilocularis | mitogen activated protein kinase 11 | 0.0152 | 0.6382 | 1 |
| Echinococcus multilocularis | mitogen activated protein kinase 11 | 0.0152 | 0.6382 | 1 |
| Echinococcus granulosus | mitogen activated protein kinase 11 | 0.0152 | 0.6382 | 1 |
| Trypanosoma cruzi | mitogen-activated protein kinase 3, putative | 0.0152 | 0.6382 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 3.58 uM | Inhibition of p38alpha assessed as [33P]gamma-ATP incorporation into myelin basic protein | ChEMBL. | 21515047 |
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: CHEMBL1778104
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.