Detailed information for compound 1823549
Basic information
Technical information
- Name: Unnamed compound
- MW: 478.466 | Formula: C26H21F3N4O2
-
H donors: 2
H acceptors: 3
LogP: 6.49
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: Cc1cnc(nc1c1ccc(cc1)OC(F)(F)F)Nc1ccc(cc1)NC(=O)c1ccccc1C
- InChi: 1S/C26H21F3N4O2/c1-16-5-3-4-6-22(16)24(34)31-19-9-11-20(12-10-19)32-25-30-15-17(2)23(33-25)18-7-13-21(14-8-18)35-26(27,28)29/h3-15H,1-2H3,(H,31,34)(H,30,32,33)
- InChiKey: YAAWKGXZQKNINY-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 |
|---|---|---|---|
| Mus musculus | sonic hedgehog | Starlite/ChEMBL | References |
Predicted pathogen targets for this compound
By orthology
| Species | Potential target | Known druggable target/s | Ortholog Group |
|---|---|---|---|
| Schistosoma japonicum | ko:K06224 hedgehog, putative | Get druggable targets OG5_131225 | All targets in OG5_131225 |
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 | histone deacetylase 1 (HD1) | 0.0271 | 1 | 0.5 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0271 | 1 | 0.5 |
| Plasmodium vivax | histone deacetylase 1, putative | 0.0271 | 1 | 0.5 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0271 | 1 | 0.5 |
| Trypanosoma cruzi | histone deacetylase 1, putative | 0.0271 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0271 | 1 | 0.5 |
| Plasmodium falciparum | histone deacetylase 1 | 0.0271 | 1 | 0.5 |
| Echinococcus multilocularis | histone deacetylase 3 | 0.0271 | 1 | 1 |
| Toxoplasma gondii | histone deacetylase HDAC3 | 0.0271 | 1 | 0.5 |
| Brugia malayi | Histone deacetylase 1 | 0.0271 | 1 | 0.5 |
| Echinococcus multilocularis | histone deacetylase 1 | 0.0271 | 1 | 1 |
| Loa Loa (eye worm) | histone deacetylase 3 | 0.0271 | 1 | 0.5 |
| Leishmania major | histone deacetylase, putative | 0.0271 | 1 | 0.5 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0271 | 1 | 0.5 |
| Echinococcus granulosus | histone deacetylase 3 | 0.0271 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0271 | 1 | 0.5 |
| Toxoplasma gondii | histone deacetylase HDAC2 | 0.0271 | 1 | 0.5 |
| Trypanosoma brucei | histone deacetylase 1 | 0.0271 | 1 | 0.5 |
| Entamoeba histolytica | histone deacetylase, putative | 0.0271 | 1 | 0.5 |
| Schistosoma mansoni | histone deacetylase | 0.0271 | 1 | 1 |
| Giardia lamblia | Histone deacetylase | 0.0271 | 1 | 0.5 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0271 | 1 | 0.5 |
| Loa Loa (eye worm) | histone deacetylase 1 | 0.0271 | 1 | 0.5 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0271 | 1 | 0.5 |
| Schistosoma mansoni | histone deacetylase | 0.0271 | 1 | 1 |
| Echinococcus granulosus | histone deacetylase 1 | 0.0271 | 1 | 1 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0271 | 1 | 0.5 |
| Leishmania major | histone deacetylase, putative | 0.0271 | 1 | 0.5 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0271 | 1 | 0.5 |
| Trichomonas vaginalis | histone deacetylase 1, 2 ,3, putative | 0.0271 | 1 | 0.5 |
| Trichomonas vaginalis | histone deacetylase, putative | 0.0271 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 42.1 nM | Inhibition of SHH signaling pathway in mouse NIH3T3 cells measured after 48 hrs by Gli-luciferase reporter assay | ChEMBL. | 24176396 |
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: CHEMBL3091564
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.