Detailed information for compound 2101231
Basic information
Technical information
- Name: Unnamed compound
- MW: 341.159 | Formula: C16H9BrN2O2
-
H donors: 2
H acceptors: 3
LogP: 4.21
Rotable bonds: 1
Rule of 5 violations (Lipinski): 1 - SMILES: OC(=O)c1nc2ccccc2c2c1c1cccc(c1[nH]2)Br
- InChi: 1S/C16H9BrN2O2/c17-10-6-3-5-9-12-14(19-13(9)10)8-4-1-2-7-11(8)18-15(12)16(20)21/h1-7,19H,(H,20,21)
- InChiKey: PCUWPDUAQBAWHT-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
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 1A | Starlite/ChEMBL | References |
| Mus musculus | CDC-like kinase 1 | Starlite/ChEMBL | References |
| Mus musculus | CDC-like kinase 2 | Starlite/ChEMBL | References |
| Mus musculus | CDC like kinase 4 | Starlite/ChEMBL | References |
| Homo sapiens | cyclin-dependent kinase 9 | Starlite/ChEMBL | References |
| Homo sapiens | dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1B | Starlite/ChEMBL | References |
| Homo sapiens | dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 2 | 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 9 | 372 aa | 313 aa | 31.6 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0214 | 0.9592 | 0.9592 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0067 | 0.0581 | 0.0581 |
| Echinococcus granulosus | cyclin dependent kinase 9 | 0.0067 | 0.0582 | 0.0582 |
| Echinococcus granulosus | dual specificity | 0.0067 | 0.0581 | 0.0581 |
| Echinococcus granulosus | dual specificity protein kinase clk2 | 0.0221 | 1 | 1 |
| Leishmania major | protein kinase, putative | 0.0221 | 1 | 1 |
| Echinococcus granulosus | dual specificity | 0.0067 | 0.0581 | 0.0581 |
| Loa Loa (eye worm) | hypothetical protein | 0.0217 | 0.9773 | 0.9773 |
| Echinococcus multilocularis | cyclin dependent kinase 9 | 0.0067 | 0.0582 | 0.0582 |
| Toxoplasma gondii | cell-cycle-associated protein kinase CLK, putative | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/DYRK/DYRK2 protein kinase | 0.0067 | 0.0581 | 0.0581 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 19, putative | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | dual specificity protein kinase clk2 | 0.0221 | 1 | 1 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 10, putative | 0.0221 | 1 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.0218 | 0.9819 | 1 |
| Trypanosoma cruzi | CMGC/DYRK protein kinase, putative | 0.0218 | 0.9819 | 0.9808 |
| Entamoeba histolytica | protein kinase, putative | 0.0218 | 0.9819 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0221 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/DYRK/DYRK1 protein kinase | 0.0218 | 0.9819 | 0.9819 |
| Giardia lamblia | Kinase, CMGC CLK | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | dual specificity | 0.0067 | 0.0581 | 0.0581 |
| Loa Loa (eye worm) | CMGC/CLK protein kinase | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | dual specificity | 0.0067 | 0.0581 | 0.0581 |
| Trypanosoma cruzi | CMGC/DYRK protein kinase, putative | 0.0218 | 0.9819 | 0.9808 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | 0.0217 | 0.9773 | 0.9773 | |
| Entamoeba histolytica | hypothetical protein | 0.0218 | 0.9819 | 1 |
| Echinococcus granulosus | dual specificity | 0.0067 | 0.0581 | 0.0581 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0218 | 0.9819 | 1 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0067 | 0.0581 | 0.0591 |
| Echinococcus granulosus | dual specificity | 0.0218 | 0.9819 | 0.9819 |
| Trypanosoma brucei | kinetoplastid kinetochore protein 10 | 0.0221 | 1 | 1 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 10, putative | 0.0221 | 1 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0218 | 0.9819 | 0.9819 |
| Leishmania major | protein kinase, putative | 0.0221 | 1 | 1 |
| Trypanosoma brucei | kinetoplastid kinetochore protein 19 | 0.0221 | 1 | 1 |
| Echinococcus multilocularis | dual specificity | 0.0218 | 0.9819 | 0.9819 |
| Echinococcus multilocularis | dual specificity | 0.0067 | 0.0581 | 0.0581 |
| Trypanosoma brucei | CMGC/DYRK protein kinase, putative | 0.0218 | 0.9819 | 0.9808 |
| Plasmodium vivax | serine/threonine kinase-1, putative | 0.0221 | 1 | 0.5 |
| Plasmodium falciparum | protein serine/threonine kinase-1 | 0.0221 | 1 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0214 | 0.9592 | 0.9592 |
| Echinococcus granulosus | hypothetical protein | 0.0217 | 0.9773 | 0.9773 |
| Brugia malayi | Dual-specificity tyrosine-phosphorylation regulated kinase 2 | 0.0067 | 0.0581 | 0.0581 |
| Leishmania major | serine/threonine-protein kinase, putative,protein kinase, putative | 0.0218 | 0.9819 | 0.9808 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0221 | 1 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.0067 | 0.0581 | 0.0591 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 19, putative | 0.0221 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0218 | 0.9819 | 0.9819 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 0.016 uM | Inhibition of human recombinant DYRK2 expressed in Escherichia coli using RS peptide as substrate | ChEMBL. | 25730262 |
| IC50 (binding) | = 0.02 uM | Inhibition of human recombinant DYRK1A expressed in Escherichia coli using RS peptide as substrate | ChEMBL. | 25730262 |
| IC50 (binding) | = 0.032 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) | = 0.035 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) | = 0.055 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) | = 0.08 uM | Inhibition of human recombinant DYRK1B expressed in Escherichia coli using RS peptide as substrate | ChEMBL. | 25730262 |
| IC50 (binding) | = 0.16 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) | > 100 uM | Inhibition of human recombinant CDK2 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis | ChEMBL. | 25730262 |
| IC50 (binding) | > 100 uM | Inhibition of human recombinant CDK5 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis | ChEMBL. | 25730262 |
| IC50 (binding) | > 100 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) | > 100 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: CHEMBL3589661
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.