Detailed information for compound 1972395
Basic information
Technical information
- Name: Unnamed compound
- MW: 396.478 | Formula: C22H21FN2O2S
-
H donors: 3
H acceptors: 2
LogP: 4.41
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: NCC(c1ccc(cc1F)c1c(O)cc(c2c1c1ccsc1c(=O)[nH]2)C)(C)C
- InChi: 1S/C22H21FN2O2S/c1-11-8-16(26)17(12-4-5-14(15(23)9-12)22(2,3)10-24)18-13-6-7-28-20(13)21(27)25-19(11)18/h4-9,26H,10,24H2,1-3H3,(H,25,27)
- InChiKey: IAJNJHDNCXBGCS-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 | NIMA-related kinase 1 | Starlite/ChEMBL | No references |
Predicted pathogen targets for this compound
By orthology
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 |
|---|---|---|---|---|
| Schistosoma mansoni | serine/threonine protein kinase | 0.0022 | 1 | 0.5 |
| Trypanosoma brucei | NIMA-related protein kinase | 0.0022 | 1 | 0.5 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0022 | 1 | 0.5 |
| Echinococcus granulosus | serine:threonine protein kinase Nek1 | 0.0021 | 0 | 0.5 |
| Echinococcus multilocularis | serine:threonine protein kinase Nek1 | 0.0021 | 0 | 0.5 |
| Trypanosoma cruzi | Serine/threonine-protein kinase NEK11, putative | 0.0022 | 1 | 1 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0022 | 1 | 0.5 |
| Trypanosoma cruzi | Serine/threonine-protein kinase NEK11, putative | 0.0022 | 1 | 1 |
| Leishmania major | serine/threonine-protein kinase, putative | 0.0022 | 1 | 0.5 |
| Toxoplasma gondii | NEK kinase | 0.0022 | 1 | 0.5 |
| Plasmodium falciparum | NIMA related kinase 4 | 0.0022 | 1 | 0.5 |
| Trypanosoma cruzi | NIMA-related kinase, putative | 0.0022 | 1 | 1 |
| Plasmodium vivax | serine/threonine-protein kinase NEK4, putative | 0.0022 | 1 | 0.5 |
| Trypanosoma cruzi | Serine/threonine-protein kinase NEK16, putative | 0.0022 | 1 | 1 |
| Leishmania major | protein kinase, putative | 0.0022 | 1 | 0.5 |
| Toxoplasma gondii | NEK kinase | 0.0022 | 1 | 0.5 |
| Leishmania major | protein kinase, putative,serine/threonine-protein kinase Nek1, putative | 0.0022 | 1 | 0.5 |
| Trichomonas vaginalis | STE family protein kinase | 0.0022 | 1 | 0.5 |
| Giardia lamblia | Kinase, NEK | 0.0022 | 1 | 0.5 |
| Plasmodium vivax | serine/threonine-protein kinase Nek1, putative | 0.0022 | 1 | 0.5 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0022 | 1 | 0.5 |
| Plasmodium falciparum | NIMA related kinase 2 | 0.0022 | 1 | 0.5 |
| Toxoplasma gondii | NEK kinase | 0.0022 | 1 | 0.5 |
| Trichomonas vaginalis | CAMK family protein kinase | 0.0022 | 1 | 0.5 |
| Trypanosoma brucei | Serine/threonine-protein kinase NEK16, putative | 0.0022 | 1 | 0.5 |
| Trypanosoma brucei | Serine/threonine-protein kinase NEK11, putative | 0.0022 | 1 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 22 nM | BindingDB_Patents: Kinase Assay. PBK activity was determined in the presence or absence of compounds using fluorescein isothiocyanate-labeled (FITC-labeled) histone H3 peptide as a substrate. The extent of FITC-labeled histone H3 peptide phosphorylation was measured by immobilized metal ion affinity-based fluorescence polarization (IMAP) technology (Sportsman J R, et al., Assay Drug Dev. Technol. 2: 205-14, 2004) using IMAP FP Progressive Binding System (Molecular Devices Corporation). Test compounds were dissolved in DMSO at 12.5 mM and then serially diluted as the DMSO concentration in the assays to be 1%. The serially diluted compounds, 0.8 ng/micro-L PBK (Carna Biosciences) and 100 nM FITC-labeled histone H3 peptide were reacted in a reaction buffer (20 mM HEPES, 0.01% Tween-20, 0.3 mM MgCl2, 2 mM dithiothreitol, 50 micro-M ATP, pH 7.4) at room temperature for 1 hour. The reaction was stopped by the addition of three fold assay volume of progressive binding solution. Following 0.5 hour incubation at room temperature. | 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: CHEMBL3672343
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.