Detailed information for compound 1825047
Basic information
Technical information
- Name: Unnamed compound
- MW: 434.807 | Formula: C22H12ClFN4O3
-
H donors: 1
H acceptors: 3
LogP: 5.09
Rotable bonds: 3
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1cc(ccc1F)Nc1ncnc2c1oc1c2ncc(c1)c1ccc2c(c1)OCO2
- InChi: 1S/C22H12ClFN4O3/c23-14-7-13(2-3-15(14)24)28-22-21-20(26-9-27-22)19-18(31-21)6-12(8-25-19)11-1-4-16-17(5-11)30-10-29-16/h1-9H,10H2,(H,26,27,28)
- InChiKey: FQHACLIKJJSGQC-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 |
| Rattus norvegicus | Dual specificity tyrosine-phosphorylation-regulated kinase 1A | Starlite/ChEMBL | References |
| Homo sapiens | cyclin-dependent kinase 5, regulatory subunit 1 (p35) | References | |
| Homo sapiens | cyclin-dependent kinase 5 | 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 5 | 260 aa | 307 aa | 28.3 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Loa Loa (eye worm) | hypothetical protein | 0.0148 | 0.1383 | 0.1383 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0109 | 0.0667 | 0.0639 |
| Entamoeba histolytica | protein kinase, putative | 0.0109 | 0.0667 | 0.5 |
| Trypanosoma cruzi | CMGC/DYRK protein kinase, putative | 0.0109 | 0.0667 | 0.0639 |
| Echinococcus multilocularis | family S10 non peptidase ue (S10 family) | 0.0557 | 0.888 | 0.888 |
| Echinococcus multilocularis | lysosomal protective protein | 0.0618 | 1 | 1 |
| Entamoeba histolytica | hypothetical protein | 0.0109 | 0.0667 | 0.5 |
| Brugia malayi | hypothetical protein | 0.0148 | 0.1383 | 0.1356 |
| Schistosoma mansoni | family S10 unassigned peptidase (S10 family) | 0.0618 | 1 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0109 | 0.0667 | 0.0639 |
| Trypanosoma brucei | serine peptidase, Clan SC, Family S10 | 0.0618 | 1 | 1 |
| Trypanosoma cruzi | serine carboxypeptidase (CBP1), putative | 0.0618 | 1 | 1 |
| Trypanosoma cruzi | serine peptidase, Clan SC, Family S10, putative | 0.0618 | 1 | 1 |
| Toxoplasma gondii | cell-cycle-associated protein kinase CLK, putative | 0.0074 | 0.0031 | 0.5 |
| Onchocerca volvulus | Uncharacterized serine carboxypeptidase homolog | 0.0618 | 1 | 0.5 |
| Schistosoma mansoni | family S10 non-peptidase homologue (S10 family) | 0.0618 | 1 | 1 |
| Trypanosoma cruzi | serine carboxypeptidase (CBP1), putative | 0.0618 | 1 | 1 |
| Echinococcus multilocularis | cyclin dependent kinase 5 activator 1 | 0.0309 | 0.4334 | 0.4334 |
| Leishmania major | serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 | 0.0618 | 1 | 1 |
| Echinococcus multilocularis | dual specificity protein kinase clk2 | 0.0074 | 0.0031 | 0.0031 |
| Plasmodium vivax | serine/threonine kinase-1, putative | 0.0074 | 0.0031 | 0.5 |
| Loa Loa (eye worm) | CMGC/DYRK/DYRK1 protein kinase | 0.0109 | 0.0667 | 0.0667 |
| Loa Loa (eye worm) | hypothetical protein | 0.0107 | 0.0637 | 0.0637 |
| Echinococcus granulosus | dual specificity protein kinase clk2 | 0.0074 | 0.0031 | 0.0031 |
| Trypanosoma brucei | serine peptidase, Clan SC, Family S10 | 0.0618 | 1 | 1 |
| Giardia lamblia | Kinase, CMGC CLK | 0.0074 | 0.0031 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.0309 | 0.4334 | 0.4334 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0074 | 0.0031 | 0.5 |
| Echinococcus granulosus | cyclin dependent kinase 5 activator 1 | 0.0309 | 0.4334 | 0.4334 |
| Echinococcus granulosus | lysosomal protective protein | 0.0618 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/CLK protein kinase | 0.0074 | 0.0031 | 0.0031 |
| Echinococcus multilocularis | dual specificity | 0.0109 | 0.0667 | 0.0667 |
| Schistosoma mansoni | cyclin-dependent kinase 5 activator | 0.0309 | 0.4334 | 0.4317 |
| Loa Loa (eye worm) | hypothetical protein | 0.0148 | 0.1383 | 0.1383 |
| Echinococcus granulosus | family S10 non peptidase ue S10 family | 0.0557 | 0.888 | 0.888 |
| Trypanosoma cruzi | CMGC/DYRK protein kinase, putative | 0.0109 | 0.0667 | 0.0639 |
| Trypanosoma cruzi | serine peptidase, Clan SC, Family S10, putative | 0.0618 | 1 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.0109 | 0.0667 | 0.5 |
| Echinococcus granulosus | dual specificity | 0.0109 | 0.0667 | 0.0667 |
| Leishmania major | serine/threonine-protein kinase, putative,protein kinase, putative | 0.0109 | 0.0667 | 0.0639 |
| Trypanosoma brucei | CMGC/DYRK protein kinase, putative | 0.0109 | 0.0667 | 0.0639 |
| Trypanosoma brucei | serine peptidase, Clan SC, Family S10 | 0.0618 | 1 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.0107 | 0.0637 | 0.0637 |
| Loa Loa (eye worm) | hypothetical protein | 0.0618 | 1 | 1 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0109 | 0.0667 | 0.5 |
| Plasmodium falciparum | protein serine/threonine kinase-1 | 0.0074 | 0.0031 | 0.5 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | > 10 uM | Inhibition of rat recombinant GST-tagged DYRK1A expressed in Escherichia coli using KKISGRLSPIMTEQ as substrate after 30 mins by scintillation counting analysis | ChEMBL. | 24176400 |
| IC50 (binding) | > 10 uM | Inhibition of human recombinant GST-tagged CLK1 expressed in Escherichia coli using GRSRSRSRSRSR as substrate | ChEMBL. | 24176400 |
| IC50 (binding) | > 10 uM | Inhibition of human recombinant CDK5/p25 using [gamma-33P]ATP as substrate after 30 mins by scintillation counting analysis | ChEMBL. | 24176400 |
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: CHEMBL3091806
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.