Detailed information for compound 1585909
Basic information
Technical information
- Name: Unnamed compound
- MW: 370.235 | Formula: C18H13Cl2N5
-
H donors: 2
H acceptors: 3
LogP: 4.56
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1cc(CNc2ccnc(n2)c2ccc3c(c2)cn[nH]3)ccc1Cl
- InChi: 1S/C18H13Cl2N5/c19-14-3-1-11(7-15(14)20)9-22-17-5-6-21-18(24-17)12-2-4-16-13(8-12)10-23-25-16/h1-8,10H,9H2,(H,23,25)(H,21,22,24)
- InChiKey: ZYPJRFNOUPSZFL-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 1B | Starlite/ChEMBL | References |
| Homo sapiens | CDC-like kinase 1 | Starlite/ChEMBL | References |
| Homo sapiens | dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A | Starlite/ChEMBL | References |
| Homo sapiens | CDC-like kinase 2 | Starlite/ChEMBL | References |
| Homo sapiens | CDC-like kinase 4 | Starlite/ChEMBL | 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 |
|---|---|---|---|---|
| Toxoplasma gondii | cell-cycle-associated protein kinase CLK, putative | 0.022 | 0.5248 | 0.5 |
| Loa Loa (eye worm) | CMGC/DYRK/DYRK1 protein kinase | 0.0217 | 0.5154 | 0.0179 |
| Trypanosoma brucei | kinetoplastid kinetochore protein 10 | 0.022 | 0.5248 | 1 |
| Echinococcus granulosus | tyrosine protein phosphatase non receptor type | 0.037 | 1 | 1 |
| Echinococcus multilocularis | 0.0217 | 0.516 | 0.516 | |
| Entamoeba histolytica | protein kinase, putative | 0.0217 | 0.5154 | 0.5 |
| Echinococcus multilocularis | tyrosine protein phosphatase non receptor type | 0.037 | 1 | 1 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 19, putative | 0.022 | 0.5248 | 1 |
| Leishmania major | protein kinase, putative | 0.022 | 0.5248 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.022 | 0.5248 | 0.5248 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.022 | 0.5248 | 0.5 |
| Entamoeba histolytica | protein kinase, putative | 0.0217 | 0.5154 | 0.5 |
| Trypanosoma brucei | kinetoplastid kinetochore protein 19 | 0.022 | 0.5248 | 1 |
| Plasmodium vivax | serine/threonine kinase-1, putative | 0.022 | 0.5248 | 0.5 |
| Echinococcus granulosus | dual specificity protein kinase clk2 | 0.022 | 0.5248 | 0.5248 |
| Leishmania major | protein kinase, putative | 0.022 | 0.5248 | 1 |
| Loa Loa (eye worm) | protein-tyrosine phosphatase | 0.037 | 1 | 1 |
| Giardia lamblia | Kinase, CMGC CLK | 0.022 | 0.5248 | 0.5 |
| Plasmodium falciparum | protein serine/threonine kinase-1 | 0.022 | 0.5248 | 0.5 |
| Schistosoma mansoni | protein tyrosine phosphatase non-receptor type nt1 | 0.037 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.0217 | 0.516 | 0.516 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.022 | 0.5248 | 0.5248 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0217 | 0.5154 | 0.5154 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 19, putative | 0.022 | 0.5248 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0217 | 0.516 | 0.019 |
| Echinococcus multilocularis | dual specificity | 0.0217 | 0.5154 | 0.5154 |
| Loa Loa (eye worm) | CMGC/CLK protein kinase | 0.022 | 0.5248 | 0.0368 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 10, putative | 0.022 | 0.5248 | 1 |
| Echinococcus granulosus | dual specificity | 0.0217 | 0.5154 | 0.5154 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 10, putative | 0.022 | 0.5248 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0217 | 0.5154 | 0.5 |
| Echinococcus multilocularis | dual specificity protein kinase clk2 | 0.022 | 0.5248 | 0.5248 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0217 | 0.5154 | 0.5 |
| Brugia malayi | Protein kinase domain containing protein | 0.022 | 0.5248 | 0.0193 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (binding) | = 0.00784 uM | PUBCHEM_BIOASSAY: MLPCN Dyrk1A - CLK1 Selectivity Assay Measured in Biochemical System Using Plate Reader - 2124-05_Inhibitor_Dose_CherryPick_Activity. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504442] | ChEMBL. | No reference |
| Activity (binding) | < 10 % | Competitive binding affinity to BIKE (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control | ChEMBL. | 23642479 |
| Activity (binding) | < 10 % | Competitive binding affinity to DYRK1A (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control | ChEMBL. | 23642479 |
| Activity (binding) | < 10 % | Competitive binding affinity to CLK2 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control | ChEMBL. | 23642479 |
| Activity (binding) | < 30 % | Competitive binding affinity to SRPK3 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control | ChEMBL. | 23642479 |
| Activity (binding) | < 30 % | Competitive binding affinity to RIOK3 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control | ChEMBL. | 23642479 |
| Activity (binding) | < 30 % | Competitive binding affinity to PIP5K2B (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control | ChEMBL. | 23642479 |
| Activity (binding) | < 30 % | Competitive binding affinity to PIP5K1A (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control | ChEMBL. | 23642479 |
| Activity (binding) | < 30 % | Competitive binding affinity to PIM1 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control | ChEMBL. | 23642479 |
| Activity (binding) | < 30 % | Competitive binding affinity to LATS1 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control | ChEMBL. | 23642479 |
| Activity (binding) | < 30 % | Competitive binding affinity to GAK (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control | ChEMBL. | 23642479 |
| Activity (binding) | < 30 % | Competitive binding affinity to AAK1 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control | ChEMBL. | 23642479 |
| Activity (binding) | < 30 % | Competitive binding affinity to CLK4 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control | ChEMBL. | 23642479 |
| Activity (binding) | < 30 % | Competitive binding affinity to CLK1 (unknown origin) assessed as enzyme remaining bound to anchored active-site ligand at 10 uM relative to control | ChEMBL. | 23642479 |
| IC50 (binding) | = 238 nM | Inhibition of CLK2 (unknown origin) | ChEMBL. | 23642479 |
| IC50 (binding) | = 241 nM | Inhibition of CLK4 (unknown origin) | ChEMBL. | 23642479 |
| IC50 (binding) | = 290 nM | Inhibition of CLK4 (unknown origin) by bioluminescence assay | ChEMBL. | 23642479 |
| IC50 (binding) | = 514 nM | Inhibition of DYRK1B (unknown origin) | ChEMBL. | 23642479 |
| IC50 (binding) | = 1783 nM | Inhibition of CLK1 (unknown origin) | ChEMBL. | 23642479 |
| IC50 (binding) | = 2352 nM | Inhibition of DYRK1A (unknown origin) | ChEMBL. | 23642479 |
| IC50 (binding) | = 4630 nM | Inhibition of DYRK1A (unknown origin) by bioluminescence assay | ChEMBL. | 23642479 |
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: CHEMBL1898211
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.