Detailed information for compound 2101235
Basic information
Technical information
- Name: Unnamed compound
- MW: 326.734 | Formula: C17H11ClN2O3
-
H donors: 2
H acceptors: 3
LogP: 4.11
Rotable bonds: 2
Rule of 5 violations (Lipinski): 1 - SMILES: COc1ccc2c(c1)nc(c1c2[nH]c2c1cccc2Cl)C(=O)O
- InChi: 1S/C17H11ClN2O3/c1-23-8-5-6-9-12(7-8)19-16(17(21)22)13-10-3-2-4-11(18)14(10)20-15(9)13/h2-7,20H,1H3,(H,21,22)
- InChiKey: WXMYTQDKBPDSSR-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 | dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 3 | Starlite/ChEMBL | References |
| Homo sapiens | cyclin-dependent kinase 3 | Starlite/ChEMBL | References |
| Homo sapiens | cyclin-dependent kinase 5 | Starlite/ChEMBL | References |
| Homo sapiens | dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A | Starlite/ChEMBL | References |
| Homo sapiens | cyclin-dependent kinase 9 | Starlite/ChEMBL | References |
| Mus musculus | CDC like kinase 4 | Starlite/ChEMBL | References |
| Homo sapiens | dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 2 | Starlite/ChEMBL | References |
| Mus musculus | CDC-like kinase 2 | Starlite/ChEMBL | References |
| Homo sapiens | dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1B | Starlite/ChEMBL | References |
| Mus musculus | CDC-like kinase 1 | Starlite/ChEMBL | References |
| Mus musculus | CDC-like kinase 3 | 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 | cyclin-dependent kinase 3 | 305 aa | 303 aa | 32.0 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | cyclin-dependent kinase 9 | 372 aa | 313 aa | 31.6 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | cyclin-dependent kinase 5 | 260 aa | 307 aa | 28.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Trypanosoma cruzi | kinetoplastid kinetochore protein 19, putative | 0.0296 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.029 | 0.9737 | 0.9737 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.022 | 0.6665 | 1 |
| Plasmodium falciparum | protein serine/threonine kinase-1 | 0.0296 | 1 | 1 |
| Trypanosoma cruzi | CMGC/DYRK protein kinase, putative | 0.022 | 0.6665 | 0.5962 |
| Trypanosoma brucei | kinetoplastid kinetochore protein 19 | 0.0296 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0133 | 0.2814 | 0.1297 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.022 | 0.6665 | 0.5962 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0296 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0133 | 0.2814 | 0.1297 |
| Echinococcus granulosus | cyclin dependent kinase | 0.0109 | 0.1742 | 0.1742 |
| Echinococcus granulosus | 5'partial|cyclin dependent kinase 1 | 0.0109 | 0.1742 | 0.1742 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 10, putative | 0.0296 | 1 | 1 |
| Trypanosoma brucei | CMGC/DYRK protein kinase, putative | 0.022 | 0.6665 | 0.5962 |
| Trypanosoma cruzi | dual specificity tyrosine-phosphorylation-regulated kinase 2, putative | 0.0133 | 0.2814 | 0.1297 |
| Giardia lamblia | Kinase, CMGC DYRK | 0.0133 | 0.2814 | 0.1297 |
| Leishmania major | protein kinase, putative | 0.0296 | 1 | 1 |
| Echinococcus multilocularis | dual specificity protein kinase clk2 | 0.0296 | 1 | 1 |
| Giardia lamblia | Kinase, CMGC CLK | 0.0296 | 1 | 1 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 10, putative | 0.0296 | 1 | 1 |
| Echinococcus granulosus | cyclin dependent kinase 1 | 0.0109 | 0.1742 | 0.1742 |
| Echinococcus multilocularis | cyclin dependent kinase 1 | 0.0109 | 0.1742 | 0.1742 |
| Echinococcus multilocularis | dual specificity | 0.022 | 0.6665 | 0.6665 |
| Loa Loa (eye worm) | CMGC/CDK/CDC2 protein kinase | 0.0109 | 0.1742 | 0.0308 |
| Trypanosoma brucei | dual specificity tyrosine-phosphorylation-regulated kinase 2, putative | 0.0133 | 0.2814 | 0.1297 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0133 | 0.2814 | 0.2176 |
| Leishmania major | serine/threonine-protein kinase, putative,protein kinase, putative | 0.022 | 0.6665 | 0.5962 |
| Loa Loa (eye worm) | CMGC/DYRK/DYRK1 protein kinase | 0.022 | 0.6665 | 0.6086 |
| Entamoeba histolytica | hypothetical protein | 0.022 | 0.6665 | 1 |
| Echinococcus granulosus | dual specificity protein kinase clk2 | 0.0296 | 1 | 1 |
| Trypanosoma brucei | kinetoplastid kinetochore protein 10 | 0.0296 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0133 | 0.2814 | 0.1297 |
| Echinococcus multilocularis | dual specificity | 0.0133 | 0.2814 | 0.2814 |
| Loa Loa (eye worm) | hypothetical protein | 0.029 | 0.9737 | 0.9692 |
| Loa Loa (eye worm) | CMGC/DYRK/DYRK2 protein kinase | 0.0133 | 0.2814 | 0.1565 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0133 | 0.2814 | 0.1297 |
| Loa Loa (eye worm) | CMGC/CDK/CDK5 protein kinase | 0.0109 | 0.1742 | 0.0308 |
| Echinococcus multilocularis | 0.029 | 0.9737 | 0.9737 | |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0133 | 0.2814 | 0.1297 |
| Echinococcus multilocularis | dual specificity | 0.0133 | 0.2814 | 0.2814 |
| Echinococcus multilocularis | cyclin dependent kinase | 0.0109 | 0.1742 | 0.1742 |
| Leishmania major | protein kinase, putative,dual-specificity protein kinase, putative | 0.0133 | 0.2814 | 0.1297 |
| Plasmodium vivax | serine/threonine kinase-1, putative | 0.0296 | 1 | 1 |
| Echinococcus multilocularis | cyclin dependent kinase 1 | 0.0109 | 0.1742 | 0.1742 |
| Loa Loa (eye worm) | CMGC/CLK protein kinase | 0.0296 | 1 | 1 |
| Leishmania major | protein kinase, putative | 0.0296 | 1 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.022 | 0.6665 | 1 |
| Echinococcus granulosus | cyclin dependent kinase 5 | 0.0109 | 0.1742 | 0.1742 |
| Echinococcus granulosus | dual specificity | 0.022 | 0.6665 | 0.6665 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0133 | 0.2814 | 0.1297 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0296 | 1 | 1 |
| Trypanosoma cruzi | CMGC/DYRK protein kinase, putative | 0.022 | 0.6665 | 0.5962 |
| Brugia malayi | Protein kinase domain containing protein | 0.022 | 0.6665 | 0.5962 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0296 | 1 | 1 |
| Echinococcus multilocularis | cyclin dependent kinase 5 | 0.0109 | 0.1742 | 0.1742 |
| Brugia malayi | Dual-specificity tyrosine-phosphorylation regulated kinase 2 | 0.0133 | 0.2814 | 0.1297 |
| Toxoplasma gondii | cell-cycle-associated protein kinase CLK, putative | 0.0296 | 1 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.022 | 0.6665 | 1 |
| Echinococcus granulosus | dual specificity | 0.0133 | 0.2814 | 0.2814 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0133 | 0.2814 | 0.1297 |
| Echinococcus granulosus | dual specificity | 0.0133 | 0.2814 | 0.2814 |
| Loa Loa (eye worm) | hypothetical protein | 0.0214 | 0.6403 | 0.5778 |
| Toxoplasma gondii | cell-cycle-associated protein kinase DYRK2, putative | 0.0133 | 0.2814 | 0.1297 |
| Entamoeba histolytica | protein kinase, putative | 0.0133 | 0.2814 | 0.2176 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 19, putative | 0.0296 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0214 | 0.6403 | 0.5778 |
| Loa Loa (eye worm) | CMGC/CDK/CDC2 protein kinase | 0.0109 | 0.1742 | 0.0308 |
| Echinococcus granulosus | dual specificity | 0.0133 | 0.2814 | 0.2814 |
| Entamoeba histolytica | cell division protein kinase 2, putative | 0.0119 | 0.2163 | 0.0853 |
| Echinococcus multilocularis | dual specificity | 0.0133 | 0.2814 | 0.2814 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.023 uM | Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate | ChEMBL. | 25730262 |
| IC50 (binding) | = 0.025 uM | Inhibition of mouse recombinant CLK1 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis | ChEMBL. | 25730262 |
| IC50 (binding) | = 0.033 uM | Inhibition of human recombinant DYRK2 expressed in Escherichia coli using RS peptide as substrate | ChEMBL. | 25730262 |
| IC50 (binding) | = 0.068 uM | Inhibition of mouse recombinant CLK4 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis | ChEMBL. | 25730262 |
| IC50 (binding) | = 0.39 uM | Inhibition of mouse recombinant CLK2 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis | ChEMBL. | 25730262 |
| IC50 (binding) | = 1 uM | Inhibition of human recombinant CDK9 expressed in insect cells using CDK7/9 tide as substrate after 30 mins by scintillation counting analysis | ChEMBL. | 25730262 |
| IC50 (binding) | = 1 uM | Inhibition of human recombinant DYRK1B expressed in Escherichia coli using RS peptide as substrate | ChEMBL. | 25730262 |
| IC50 (binding) | > 10 uM | Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis | ChEMBL. | 25730262 |
| IC50 (binding) | > 10 uM | Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis | ChEMBL. | 25730262 |
| IC50 (binding) | > 10 uM | Inhibition of mouse recombinant CLK3 expressed in Escherichia coli using RS peptide as substrate after 30 mins by scintillation counting analysis | ChEMBL. | 25730262 |
| IC50 (binding) | > 10 uM | Inhibition of human recombinant DYRK3 expressed in Escherichia coli using RS peptide as substrate | ChEMBL. | 25730262 |
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: CHEMBL3589665
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.