Detailed information for compound 1586328
Basic information
Technical information
- Name: Unnamed compound
- MW: 463.123 | Formula: C18H13Br2N3O2
-
H donors: 1
H acceptors: 2
LogP: 4.87
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: Brc1cc(CNc2nccc(n2)c2ccc3c(c2)OCO3)ccc1Br
- InChi: 1S/C18H13Br2N3O2/c19-13-3-1-11(7-14(13)20)9-22-18-21-6-5-15(23-18)12-2-4-16-17(8-12)25-10-24-16/h1-8H,9-10H2,(H,21,22,23)
- InChiKey: OKBNCPDNYVDCTG-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 | CDC-like kinase 1 | Starlite/ChEMBL | References |
| Homo sapiens | dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1B | Starlite/ChEMBL | References |
| Homo sapiens | CDC-like kinase 3 | Starlite/ChEMBL | References |
| Homo sapiens | CDC-like kinase 2 | Starlite/ChEMBL | References |
| Homo sapiens | CDC-like kinase 4 | Starlite/ChEMBL | References |
| Homo sapiens | dual-specificity tyrosine-(Y)-phosphorylation regulated kinase 1A | 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 |
|---|---|---|---|---|
| Echinococcus granulosus | dual specificity protein kinase clk2 | 0.0293 | 1 | 1 |
| Brugia malayi | Proteasome A-type and B-type family protein | 0.0239 | 0.802 | 0.2863 |
| Trypanosoma brucei | kinetoplastid kinetochore protein 10 | 0.0293 | 1 | 1 |
| Trypanosoma cruzi | proteasome subunit beta type-5, putative | 0.0239 | 0.802 | 0.2863 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0293 | 1 | 1 |
| Leishmania major | protein kinase, putative | 0.0293 | 1 | 1 |
| Trypanosoma brucei | proteasome subunit beta type-5, putative | 0.0239 | 0.802 | 0.2863 |
| Entamoeba histolytica | proteasome subunit beta type 5 precursor, putative | 0.0239 | 0.802 | 1 |
| Echinococcus multilocularis | dual specificity protein kinase clk2 | 0.0293 | 1 | 1 |
| Loa Loa (eye worm) | proteasome A-type and B-type family protein | 0.0239 | 0.802 | 0.3166 |
| Leishmania major | protein kinase, putative | 0.0293 | 1 | 1 |
| Mycobacterium tuberculosis | Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. | 0.0239 | 0.802 | 0.5 |
| Mycobacterium ulcerans | proteasome PrcB | 0.0239 | 0.802 | 0.5 |
| Echinococcus multilocularis | 0.029 | 0.9877 | 0.9557 | |
| Plasmodium falciparum | protein serine/threonine kinase-1 | 0.0293 | 1 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.0218 | 0.7225 | 0.901 |
| Loa Loa (eye worm) | hypothetical protein | 0.029 | 0.9877 | 0.9576 |
| Giardia lamblia | Kinase, CMGC CLK | 0.0293 | 1 | 1 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0218 | 0.7225 | 0.901 |
| Echinococcus granulosus | proteasome prosome macropain | 0.0239 | 0.802 | 0.2863 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 19, putative | 0.0293 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0218 | 0.7225 | 0.901 |
| Trypanosoma brucei | kinetoplastid kinetochore protein 19 | 0.0293 | 1 | 1 |
| Leishmania major | proteasome beta 5 subunit, putative | 0.0239 | 0.802 | 0.2863 |
| Loa Loa (eye worm) | CMGC/CLK protein kinase | 0.0293 | 1 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0293 | 1 | 1 |
| Schistosoma mansoni | proteasome catalytic subunit 3 (T01 family) | 0.0239 | 0.802 | 0.2863 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0293 | 1 | 1 |
| Echinococcus granulosus | hypothetical protein | 0.029 | 0.9877 | 0.9557 |
| Plasmodium vivax | serine/threonine kinase-1, putative | 0.0293 | 1 | 1 |
| Trypanosoma cruzi | proteasome subunit beta type-5, putative | 0.0239 | 0.802 | 0.2863 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 10, putative | 0.0293 | 1 | 1 |
| Toxoplasma gondii | cell-cycle-associated protein kinase CLK, putative | 0.0293 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/DYRK/DYRK1 protein kinase | 0.0218 | 0.7225 | 0.0424 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 19, putative | 0.0293 | 1 | 1 |
| Mycobacterium leprae | proteasome (beta subunit) PrcB | 0.0239 | 0.802 | 0.5 |
| Trypanosoma cruzi | kinetoplastid kinetochore protein 10, putative | 0.0293 | 1 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.0218 | 0.7225 | 0.901 |
| Echinococcus multilocularis | proteasome (prosome, macropain) | 0.0239 | 0.802 | 0.2863 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| AC50 (binding) | = 0.0049 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 |
| IC50 (binding) | = 18 nM | Inhibition of CLK4 (unknown origin) | ChEMBL. | 23642479 |
| IC50 (binding) | = 24 nM | Inhibition of CLK1 (unknown origin) | ChEMBL. | 23642479 |
| IC50 (binding) | = 30 nM | Inhibition of CLK2 (unknown origin) | ChEMBL. | 23642479 |
| IC50 (binding) | = 79 nM | Inhibition of DYRK1A (unknown origin) | ChEMBL. | 23642479 |
| IC50 (binding) | = 80 nM | Inhibition of CLK4 (unknown origin) by bioluminescence assay | ChEMBL. | 23642479 |
| IC50 (binding) | = 112 nM | Inhibition of DYRK1B (unknown origin) | ChEMBL. | 23642479 |
| IC50 (binding) | = 820 nM | Inhibition of DYRK1A (unknown origin) by bioluminescence assay | ChEMBL. | 23642479 |
| IC50 (binding) | = 3232 nM | Inhibition of CLK3 (unknown origin) | 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: CHEMBL1899256
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.