Detailed information for compound 1830833
Basic information
Technical information
- Name: Unnamed compound
- MW: 264.254 | Formula: C16H9FN2O
-
H donors: 0
H acceptors: 2
LogP: 2.97
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: C#Cc1nc(c(o1)c1ccncc1)c1ccc(cc1)F
- InChi: 1S/C16H9FN2O/c1-2-14-19-15(11-3-5-13(17)6-4-11)16(20-14)12-7-9-18-10-8-12/h1,3-10H
- InChiKey: VPZCYPYXRFRDLS-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 |
|---|---|---|---|---|
| Mycobacterium ulcerans | aminopeptidase | 0.0156 | 0 | 0.5 |
| Wolbachia endosymbiont of Brugia malayi | Xaa-Pro aminopeptidase | 0.0156 | 0 | 0.5 |
| Mycobacterium ulcerans | methionine aminopeptidase | 0.0156 | 0 | 0.5 |
| Chlamydia trachomatis | methionine aminopeptidase | 0.0156 | 0 | 0.5 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.1257 | 1 | 1 |
| Mycobacterium ulcerans | dipeptidase PepE | 0.0156 | 0 | 0.5 |
| Onchocerca volvulus | Methionine aminopeptidase 2 homolog | 0.1257 | 1 | 1 |
| Mycobacterium tuberculosis | Probable cytoplasmic peptidase PepQ | 0.0156 | 0 | 0.5 |
| Mycobacterium leprae | Probable cytoplasmic peptidase PepQ | 0.0156 | 0 | 0.5 |
| Loa Loa (eye worm) | initiation factor 2-associated protein | 0.1257 | 1 | 1 |
| Leishmania major | methionine aminopeptidase 2, putative | 0.1257 | 1 | 1 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.1257 | 1 | 1 |
| Trypanosoma cruzi | metallo-peptidase, Clan MG, Family M24 | 0.1257 | 1 | 1 |
| Trypanosoma cruzi | metallo-peptidase, Clan MG, Family M24 | 0.1257 | 1 | 1 |
| Mycobacterium tuberculosis | Dipeptidase PepE | 0.0156 | 0 | 0.5 |
| Mycobacterium leprae | PROBABLE METHIONINE AMINOPEPTIDASE MAPB (MAP) (PEPTIDASE M) | 0.0156 | 0 | 0.5 |
| Echinococcus granulosus | methionyl aminopeptidase 2 | 0.1257 | 1 | 1 |
| Mycobacterium tuberculosis | Methionine aminopeptidase MapA (map) (peptidase M) (MetAP) | 0.0156 | 0 | 0.5 |
| Toxoplasma gondii | methionine aminopeptidase 2, putative | 0.1257 | 1 | 1 |
| Plasmodium vivax | methionine aminopeptidase 2, putative | 0.1257 | 1 | 1 |
| Mycobacterium ulcerans | methionine aminopeptidase MapB | 0.0156 | 0 | 0.5 |
| Mycobacterium leprae | PROBABLE METHIONINE AMINOPEPTIDASE MAPA (MAP) (PEPTIDASE M) (MetAP) | 0.0156 | 0 | 0.5 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.1257 | 1 | 1 |
| Mycobacterium ulcerans | cytoplasmic peptidase PepQ | 0.0156 | 0 | 0.5 |
| Mycobacterium ulcerans | dipeptidase | 0.0156 | 0 | 0.5 |
| Treponema pallidum | methionine aminopeptidase (map) | 0.0156 | 0 | 0.5 |
| Entamoeba histolytica | methionine aminopeptidase, putative | 0.1257 | 1 | 1 |
| Wolbachia endosymbiont of Brugia malayi | methionine aminopeptidase | 0.0156 | 0 | 0.5 |
| Trypanosoma brucei | metallo-peptidase, Clan MG, Family M24 | 0.1257 | 1 | 1 |
| Giardia lamblia | Methionine aminopeptidase | 0.1257 | 1 | 1 |
| Schistosoma mansoni | methionyl aminopeptidase 2 (M24 family) | 0.1257 | 1 | 1 |
| Trichomonas vaginalis | Clan MG, familly M24, aminopeptidase P-like metallopeptidase | 0.1257 | 1 | 1 |
| Mycobacterium tuberculosis | Methionine aminopeptidase MapB (map) (peptidase M) | 0.0156 | 0 | 0.5 |
| Treponema pallidum | aminopeptidase P | 0.0156 | 0 | 0.5 |
| Echinococcus multilocularis | methionyl aminopeptidase 2 | 0.1257 | 1 | 1 |
| Trypanosoma brucei | methionine aminopeptidase 2, putative | 0.1257 | 1 | 1 |
| Chlamydia trachomatis | aminopeptidase P | 0.0156 | 0 | 0.5 |
| Plasmodium falciparum | methionine aminopeptidase 2 | 0.1257 | 1 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 1.79 uM | Inhibition of p38a MAPK (unknown origin) by radiometric assay | ChEMBL. | 24508134 |
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: CHEMBL3120973
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.