Detailed information for compound 1500996
Basic information
Technical information
- Name: Unnamed compound
- MW: 426.391 | Formula: C22H17F3N4O2
-
H donors: 2
H acceptors: 2
LogP: 3.59
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: O=C1CCCC2=C1C(N=C(N2)Nc1nc2c(o1)cccc2)c1cccc(c1)C(F)(F)F
- InChi: 1S/C22H17F3N4O2/c23-22(24,25)13-6-3-5-12(11-13)19-18-15(8-4-9-16(18)30)26-20(28-19)29-21-27-14-7-1-2-10-17(14)31-21/h1-3,5-7,10-11,19H,4,8-9H2,(H2,26,27,28,29)
- InChiKey: QGQMIHWPNDPNKR-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 | galactokinase 1 | Starlite/ChEMBL | No 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 |
|---|---|---|---|---|---|
| Brugia malayi | galactokinase family protein | galactokinase 1 | 392 aa | 405 aa | 30.1 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus granulosus | N acetylgalactosamine kinase | 0.003 | 0.2298 | 0.2298 |
| Schistosoma mansoni | galactokinase | 0.003 | 0.2298 | 1 |
| Mycobacterium tuberculosis | Probable galactokinase GalK (galactose kinase) | 0.0064 | 1 | 1 |
| Mycobacterium ulcerans | galactokinase | 0.0064 | 1 | 1 |
| Trypanosoma brucei | galactokinase-like protein, putative | 0.0042 | 0.5161 | 1 |
| Brugia malayi | galactokinase family protein | 0.003 | 0.2298 | 1 |
| Trypanosoma cruzi | galactokinase, putative | 0.0064 | 1 | 1 |
| Trichomonas vaginalis | galactokinase, putative | 0.003 | 0.2298 | 0.5 |
| Trichomonas vaginalis | galactokinase, putative | 0.003 | 0.2298 | 0.5 |
| Loa Loa (eye worm) | galactokinase | 0.003 | 0.2298 | 1 |
| Treponema pallidum | galactokinase | 0.0056 | 0.813 | 1 |
| Leishmania major | galactokinase-like protein | 0.0064 | 1 | 1 |
| Trichomonas vaginalis | galactokinase, putative | 0.003 | 0.2298 | 0.5 |
| Trypanosoma cruzi | galactokinase, putative | 0.0064 | 1 | 1 |
| Trichomonas vaginalis | galactokinase, putative | 0.003 | 0.2298 | 0.5 |
| Echinococcus multilocularis | galactokinase | 0.0064 | 1 | 1 |
| Toxoplasma gondii | GHMP kinase, N-terminal domain-containing protein | 0.003 | 0.2298 | 1 |
| Trypanosoma cruzi | galactokinase-like protein, putative | 0.0056 | 0.813 | 0.813 |
| Trypanosoma cruzi | galactokinase, putative | 0.0056 | 0.813 | 0.813 |
| Mycobacterium leprae | Probable 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase IspE (CMK) (4-(cytidine-5'-diphospho)-2-C-methyl-D-erythritol kinase) | 0.002 | 0 | 0.5 |
| Echinococcus multilocularis | N acetylgalactosamine kinase | 0.003 | 0.2298 | 0.2298 |
| Wolbachia endosymbiont of Brugia malayi | 4-diphosphocytidyl-2-C-methyl-D-erythritol kinase | 0.002 | 0 | 0.5 |
| Giardia lamblia | Mevalonate kinase | 0.002 | 0 | 0.5 |
| Entamoeba histolytica | galactokinase, putative | 0.0064 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 16771.7 nM | qHTS Assay | BINDINGDB. | No reference |
| Potency (functional) | 16.7717 uM | PUBCHEM_BIOASSAY: Confirmation Assay for Inhibitors of Human Galactosidase (GALK): SAR round 2. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID1868, AID2015, AID2114, AID2499, AID2502, AID2506, AID2547] | 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: CHEMBL1699815
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.