Detailed information for compound 2167791
Basic information
Technical information
- Name: Unnamed compound
- MW: 246.091 | Formula: C15H10N4
-
H donors: 1
H acceptors: 3
LogP: 2.02
Rotable bonds: 2
Rule of 5 violations (Lipinski): 0 - SMILES: N#C/C(=C\c1cccnc1)/c1c[nH]c2c1cccn2
- InChi: InChI=1S/C15H10N4/c16-8-12(7-11-3-1-5-17-9-11)14-10-19-15-13(14)4-2-6-18-15/h1-7,9-10H,(H,18,19)/b12-7+
- InChiKey: BYUPNMOFJSAIHN-KPKJPENVSA-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 | CDC-like kinase 3 | References | |
| Homo sapiens | kinesin family member 20A | References | |
| Homo sapiens | CDC-like kinase 4 | References | |
| Homo sapiens | dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1B | References | |
| Homo sapiens | dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A | References | |
| Homo sapiens | CDC-like kinase 2 | References | |
| Homo sapiens | CDC-like kinase 1 | References | |
| Homo sapiens | cyclin-dependent kinase 5, regulatory subunit 1 (p35) | 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 |
|---|---|---|---|---|
| Entamoeba histolytica | protein kinase, putative | 0.0218 | 0.0353 | 0.5 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 10, putative | 0.0293 | 0.8325 | 1 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 19, putative | 0.0293 | 0.8325 | 1 |
| Trypanosoma brucei | kinetoplastid kinetochore protein 19 | 0.0293 | 0.8325 | 1 |
| Toxoplasma gondii | cell-cycle-associated protein kinase CLK, putative | 0.0293 | 0.8325 | 0.5 |
| Plasmodium vivax | serine/threonine kinase-1, putative | 0.0293 | 0.8325 | 0.5 |
| Echinococcus granulosus | kinesin protein KIF20A | 0.03 | 0.9083 | 0.905 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 19, putative | 0.0293 | 0.8325 | 1 |
| Loa Loa (eye worm) | CMGC/CLK protein kinase | 0.0293 | 0.8325 | 0.8325 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0218 | 0.0353 | 0.5 |
| Echinococcus granulosus | kinesin protein KIF20A | 0.03 | 0.9083 | 0.905 |
| Echinococcus multilocularis | cyclin dependent kinase 5 activator 1 | 0.0309 | 1 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0293 | 0.8325 | 0.8264 |
| Leishmania major | protein kinase, putative | 0.0293 | 0.8325 | 1 |
| Echinococcus granulosus | dual specificity protein kinase clk2 | 0.0293 | 0.8325 | 0.8264 |
| Brugia malayi | Protein kinase domain containing protein | 0.0293 | 0.8325 | 1 |
| Echinococcus multilocularis | 0.029 | 0.7972 | 0.7898 | |
| Echinococcus multilocularis | dual specificity protein kinase clk2 | 0.0293 | 0.8325 | 0.8264 |
| Loa Loa (eye worm) | hypothetical protein | 0.0309 | 1 | 1 |
| Giardia lamblia | Kinase, CMGC CLK | 0.0293 | 0.8325 | 0.5 |
| Trypanosoma brucei | kinetoplastid kinetochore protein 10 | 0.0293 | 0.8325 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.029 | 0.7972 | 0.7972 |
| Echinococcus multilocularis | kinesin protein KIF20A | 0.03 | 0.9083 | 0.905 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0293 | 0.8325 | 0.5 |
| Echinococcus granulosus | hypothetical protein | 0.029 | 0.7972 | 0.7898 |
| Entamoeba histolytica | hypothetical protein | 0.0218 | 0.0353 | 0.5 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 10, putative | 0.0293 | 0.8325 | 1 |
| Loa Loa (eye worm) | CMGC/DYRK/DYRK1 protein kinase | 0.0218 | 0.0353 | 0.0353 |
| Echinococcus multilocularis | kinesin protein KIF20A | 0.03 | 0.9083 | 0.905 |
| Schistosoma mansoni | cyclin-dependent kinase 5 activator | 0.0309 | 1 | 1 |
| Plasmodium falciparum | protein serine/threonine kinase-1 | 0.0293 | 0.8325 | 0.5 |
| Entamoeba histolytica | protein kinase, putative | 0.0218 | 0.0353 | 0.5 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0293 | 0.8325 | 0.8264 |
| Leishmania major | protein kinase, putative | 0.0293 | 0.8325 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.016 uM | Inhibition of GST-tagged human recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis | LITERATURE. | 27676471 |
| IC50 (binding) | = 0.021 uM | Inhibition of GST-tagged human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis | LITERATURE. | 27676471 |
| IC50 (binding) | = 0.047 uM | Inhibition of GST-tagged human recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis | LITERATURE. | 27676471 |
| IC50 (binding) | = 0.13 uM | Inhibition of human recombinant CDK5/p25 using histone H1 as substrate after 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis | LITERATURE. | 27676471 |
| IC50 (binding) | = 0.24 uM | Inhibition of GST-tagged human recombinant DYRK1B expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis | LITERATURE. | 27676471 |
| IC50 (binding) | = 4.6 uM | Inhibition of GST-tagged human recombinant CLK2 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis | LITERATURE. | 27676471 |
| IC50 (binding) | > 10 uM | Inhibition of GST-tagged human recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate incubated for 30 mins in presence of [gamma-33 P] ATP by liquid scintillation counting analysis | LITERATURE. | 27676471 |
| IC50 (binding) | = 10.2 uM | Inhibition of microtubule-stimulated N-terminal MKLP-2 (56 to 505 residues) ATPase activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay | ChEMBL. | 26778612 |
| IC50 (binding) | = 11 uM | Inhibition of N-terminal MKLP2 (56 to 505 residues) ATPase basal activity isolated from human hepatocellular carcinoma cells by pyruvate kinase/lactate dehydrogenase enzyme linked assay | ChEMBL. | 26778612 |
| Imax (binding) | = 40 % | Inhibition of N-terminal MKLP2 (56 to 505 residues) ATPase basal activity isolated from human hepatocellular carcinoma cells up to 100 uM by pyruvate kinase/lactate dehydrogenase enzyme linked assay | ChEMBL. | 26778612 |
| Imax (binding) | = 75 % | Inhibition of microtubule-stimulated N-terminal MKLP-2 (56 to 505 residues) ATPase activity isolated from human hepatocellular carcinoma cells up to 100 uM by pyruvate kinase/lactate dehydrogenase enzyme linked assay | ChEMBL. | 26778612 |
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: CHEMBL3753668
Bibliographic References
2 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.