Detailed information for compound 1984372
Basic information
Technical information
- Name: Unnamed compound
- MW: 371.405 | Formula: C20H22FN3O3
-
H donors: 2
H acceptors: 3
LogP: 2.25
Rotable bonds: 7
Rule of 5 violations (Lipinski): 1 - SMILES: COc1cc(F)ccc1c1ccnc(c1)NC(=O)C1CCC(C1)NC(=O)C
- InChi: 1S/C20H22FN3O3/c1-12(25)23-16-5-3-14(9-16)20(26)24-19-10-13(7-8-22-19)17-6-4-15(21)11-18(17)27-2/h4,6-8,10-11,14,16H,3,5,9H2,1-2H3,(H,23,25)(H,22,24,26)
- InChiKey: FUMJKSZLZJFCAQ-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 | cyclin-dependent kinase 3 | Starlite/ChEMBL | No references |
| Homo sapiens | interleukin-1 receptor-associated kinase 1 | Starlite/ChEMBL | No references |
| Homo sapiens | glycogen synthase kinase 3 beta | Starlite/ChEMBL | No references |
| Homo sapiens | cyclin-dependent kinase 9 | Starlite/ChEMBL | No references |
| Homo sapiens | cyclin-dependent kinase 7 | Starlite/ChEMBL | No references |
| Homo sapiens | cyclin-dependent kinase 6 | Starlite/ChEMBL | No references |
| Homo sapiens | glycogen synthase kinase 3 alpha | Starlite/ChEMBL | No references |
| Homo sapiens | cyclin-dependent kinase 5 | Starlite/ChEMBL | No 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 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | cyclin-dependent kinase 5 | 260 aa | 307 aa | 28.3 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | cyclin-dependent kinase 6 | 326 aa | 314 aa | 31.2 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | cyclin-dependent kinase 7 | 346 aa | 311 aa | 32.5 % |
| Trypanosoma brucei | mitogen-activated protein kinase 5 | cyclin-dependent kinase 3 | 305 aa | 303 aa | 32.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Echinococcus multilocularis | glycogen synthase kinase 3 beta | 0.0119 | 0.4124 | 0.4124 |
| Plasmodium vivax | glycogen synthase kinase 3, putative | 0.0119 | 0.4124 | 1 |
| Echinococcus granulosus | glycogen synthase kinase 3 beta | 0.0119 | 0.4124 | 0.4124 |
| Trypanosoma cruzi | glycogen synthase kinase 3, putative | 0.0119 | 0.4124 | 1 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0119 | 0.4124 | 1 |
| Brugia malayi | cell division control protein 2 homolog | 0.0107 | 0.332 | 0.805 |
| Echinococcus multilocularis | cyclin dependent kinase | 0.0107 | 0.332 | 0.332 |
| Entamoeba histolytica | protein kinase, putative | 0.0119 | 0.4124 | 1 |
| Loa Loa (eye worm) | CMGC/GSK protein kinase | 0.0119 | 0.4124 | 1 |
| Echinococcus granulosus | cyclin dependent kinase 9 | 0.0068 | 0.0645 | 0.0645 |
| Echinococcus multilocularis | cyclin dependent kinase 7 | 0.0097 | 0.2597 | 0.2597 |
| Plasmodium falciparum | glycogen synthase kinase 3 | 0.0119 | 0.4124 | 1 |
| Entamoeba histolytica | cell division protein kinase 2, putative | 0.0117 | 0.3965 | 0.9613 |
| Echinococcus granulosus | 5'partial|cyclin dependent kinase 1 | 0.0107 | 0.332 | 0.332 |
| Loa Loa (eye worm) | CMGC/CDK/CDC2 protein kinase | 0.0107 | 0.332 | 0.805 |
| Loa Loa (eye worm) | hypothetical protein | 0.0103 | 0.3043 | 0.7378 |
| Echinococcus granulosus | cyclin dependent kinase | 0.0107 | 0.332 | 0.332 |
| Giardia lamblia | Kinase, CMGC GSK | 0.0119 | 0.4124 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0119 | 0.4124 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0206 | 1 | 1 |
| Entamoeba histolytica | cell division protein kinase 2, putative | 0.0107 | 0.332 | 0.805 |
| Toxoplasma gondii | cell-cycle-associated protein kinase GSK, putative | 0.0119 | 0.4124 | 1 |
| Loa Loa (eye worm) | CMGC/GSK protein kinase | 0.0119 | 0.4124 | 1 |
| Leishmania major | glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 | 0.0119 | 0.4124 | 1 |
| Echinococcus granulosus | cyclin dependent kinase 1 | 0.0107 | 0.332 | 0.332 |
| Giardia lamblia | Kinase, CMGC GSK | 0.0119 | 0.4124 | 1 |
| Echinococcus multilocularis | cyclin dependent kinase 5 | 0.0107 | 0.332 | 0.332 |
| Echinococcus multilocularis | cyclin dependent kinase 1 | 0.0107 | 0.332 | 0.332 |
| Schistosoma mansoni | glycogen synthase kinase 3-related (gsk3) (cmgc group III) | 0.0119 | 0.4124 | 0.4124 |
| Echinococcus multilocularis | protein kinase shaggy | 0.0119 | 0.4124 | 0.4124 |
| Echinococcus granulosus | protein kinase shaggy | 0.0119 | 0.4124 | 0.4124 |
| Loa Loa (eye worm) | CMGC/CDK/CDK7 protein kinase | 0.0097 | 0.2597 | 0.6297 |
| Echinococcus multilocularis | cyclin dependent kinase 1 | 0.0107 | 0.332 | 0.332 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0119 | 0.4124 | 1 |
| Brugia malayi | Protein kinase domain containing protein | 0.0107 | 0.332 | 0.805 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0107 | 0.332 | 0.332 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0119 | 0.4124 | 1 |
| Loa Loa (eye worm) | CMGC/CDK/CDC2 protein kinase | 0.0107 | 0.332 | 0.805 |
| Onchocerca volvulus | 0.0119 | 0.4124 | 0.5 | |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0097 | 0.2597 | 0.2597 |
| Brugia malayi | cyclin-dependent kinase 7 homolog | 0.0106 | 0.3242 | 0.7861 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0097 | 0.2597 | 0.2597 |
| Echinococcus granulosus | cyclin dependent kinase 7 | 0.0097 | 0.2597 | 0.2597 |
| Echinococcus multilocularis | cyclin dependent kinase 9 | 0.0068 | 0.0645 | 0.0645 |
| Trypanosoma brucei | protein kinase, putative | 0.0119 | 0.4124 | 1 |
| Echinococcus granulosus | cyclin dependent kinase 5 | 0.0107 | 0.332 | 0.332 |
| Loa Loa (eye worm) | CMGC/CDK/CDK5 protein kinase | 0.0107 | 0.332 | 0.805 |
| Echinococcus multilocularis | cyclin dependent kinase 6 | 0.0206 | 1 | 1 |
| Brugia malayi | intracellular kinase | 0.0119 | 0.4124 | 1 |
| Schistosoma mansoni | serine/threonine protein kinase | 0.0107 | 0.332 | 0.332 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 10 nM | In Vitro Kinase Inhibition Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 99 nM | In Vitro Kinase Inhibition Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 857 nM | In Vitro Kinase Inhibition Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 913 nM | In Vitro Kinase Inhibition Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 1449 nM | In Vitro Kinase Inhibition Assay | BINDINGDB. | No reference |
| IC50 (binding) | = 1877 nM | BindingDB_Patents: In Vitro Kinase Inhibition Assay. In vitro kinase assay analysis may be performed using standard techniques described in the art. These techniques are also used by commercial services providers in order to offer in vitro kinase activity assay services, e.g. the assays offered by Millipore Inc. (worldwide website www(dot)millipore.com), ProQinase GmbH (worldwide website www(dot)proqinase.de) and others. All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50ul reaction volume. The reaction mixture was pipetted in four steps in the following order: 20ul of assay buffer (standard buffer),5ul of ATP solution (in H2O, 5 ul of test compound (in 10% DMSO), 10ul of substrate/10ul of enzyme solution (premixed)The assay for all enzymes contained 60 mM HEPES-NaOH (pH 7.5), 3 mM MgCl2, 3 mM MnCl2, 3uM Na-Orthovanadate, 1.2 mM DTT, 50 ug/ml PEG2000, 1 uM [33P]-ATP (approx. 5x1005 cpm per well). | ChEMBL. | No reference |
| IC50 (binding) | > 5000 nM | BindingDB_Patents: In Vitro Kinase Inhibition Assay. In vitro kinase assay analysis may be performed using standard techniques described in the art. These techniques are also used by commercial services providers in order to offer in vitro kinase activity assay services, e.g. the assays offered by Millipore Inc. (worldwide website www(dot)millipore.com), ProQinase GmbH (worldwide website www(dot)proqinase.de) and others. All kinase assays were performed in 96-well FlashPlates from Perkin Elmer/NEN (Boston, Mass., USA) in a 50ul reaction volume. The reaction mixture was pipetted in four steps in the following order: 20ul of assay buffer (standard buffer),5ul of ATP solution (in H2O, 5 ul of test compound (in 10% DMSO), 10ul of substrate/10ul of enzyme solution (premixed)The assay for all enzymes contained 60 mM HEPES-NaOH (pH 7.5), 3 mM MgCl2, 3 mM MnCl2, 3uM Na-Orthovanadate, 1.2 mM DTT, 50 ug/ml PEG2000, 1 uM [33P]-ATP (approx. 5x1005 cpm per well). | ChEMBL. | No reference |
| IC50 (binding) | > 5000 nM | In Vitro Kinase Inhibition Assay | BINDINGDB. | No reference |
| IC50 (binding) | > 5000 nM | In Vitro Kinase Inhibition Assay | BINDINGDB. | No reference |
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: CHEMBL3673435
Bibliographic References
No literature references available for this target.
If you have references for this compound, please enter them in a user comment (below) or Contact us.