Detailed information for compound 512447
Basic information
Technical information
- TDR Targets ID: 512447
- Name: N-[6-(1H-pyrrol-2-yl)-1H-indazol-3-yl]cyclopr opanecarboxamide
- MW: 266.298 | Formula: C15H14N4O
-
H donors: 3
H acceptors: 2
LogP: 1.97
Rotable bonds: 4
Rule of 5 violations (Lipinski): 1 - SMILES: O=C(C1CC1)Nc1n[nH]c2c1ccc(c2)c1ccc[nH]1
- InChi: 1S/C15H14N4O/c20-15(9-3-4-9)17-14-11-6-5-10(8-13(11)18-19-14)12-2-1-7-16-12/h1-2,5-9,16H,3-4H2,(H2,17,18,19,20)
- InChiKey: YFAZVYJDWIMMBA-UHFFFAOYSA-N
Network
Hover on a compound node to display the structore
Synonyms
- indazole analogue 26
Targets
Known targets for this compound
| Species | Target name | Source | Bibliographic reference |
|---|---|---|---|
| Homo sapiens | cyclin-dependent kinase 3 | Starlite/ChEMBL | References |
| Homo sapiens | glycogen synthase kinase 3 beta | Starlite/ChEMBL | References |
| Homo sapiens | glycogen synthase kinase 3 alpha | 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 3 | 305 aa | 303 aa | 32.0 % |
Obtained from network model
Ranking Plot
Putative Targets List
| Species | Potential target | Raw | Global | Species |
|---|---|---|---|---|
| Brugia malayi | O-methyltransferase family protein | 0.012 | 0.0604 | 0.3612 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0117 | 0.0577 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.012 | 0.0604 | 1 |
| Plasmodium vivax | glycogen synthase kinase 3, putative | 0.0117 | 0.0577 | 1 |
| Loa Loa (eye worm) | CMGC/GSK protein kinase | 0.0117 | 0.0577 | 0.9558 |
| Echinococcus granulosus | protein kinase shaggy | 0.0117 | 0.0577 | 1 |
| Echinococcus granulosus | glycogen synthase kinase 3 beta | 0.0117 | 0.0577 | 1 |
| Schistosoma mansoni | o-methyltransferase | 0.012 | 0.0604 | 1 |
| Trypanosoma brucei | protein kinase, putative | 0.0117 | 0.0577 | 1 |
| Brugia malayi | O-methyltransferase family protein | 0.012 | 0.0604 | 0.3612 |
| Brugia malayi | intracellular kinase | 0.0117 | 0.0577 | 0.3452 |
| Brugia malayi | O-methyltransferase | 0.012 | 0.0604 | 0.3612 |
| Schistosoma mansoni | o-methyltransferase | 0.012 | 0.0604 | 1 |
| Leishmania major | glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 | 0.0117 | 0.0577 | 1 |
| Wolbachia endosymbiont of Brugia malayi | O-methyltransferase | 0.012 | 0.0604 | 0.5 |
| Giardia lamblia | Kinase, CMGC GSK | 0.0117 | 0.0577 | 1 |
| Loa Loa (eye worm) | O-methyltransferase | 0.012 | 0.0604 | 1 |
| Brugia malayi | O-methyltransferase family protein | 0.012 | 0.0604 | 0.3612 |
| Mycobacterium leprae | PROBABLE METHYLTRANSFERASE | 0.012 | 0.0604 | 0.5 |
| Mycobacterium tuberculosis | Probable L-lysine-epsilon aminotransferase Lat (L-lysine aminotransferase) (lysine 6-aminotransferase) | 0.0237 | 0.1672 | 0.1285 |
| Schistosoma mansoni | o-methyltransferase | 0.012 | 0.0604 | 1 |
| Brugia malayi | 4-aminobutyrate aminotransferase, mitochondrial precursor | 0.0237 | 0.1672 | 1 |
| Schistosoma mansoni | o-methyltransferase | 0.012 | 0.0604 | 1 |
| Echinococcus multilocularis | glycogen synthase kinase 3 beta | 0.0117 | 0.0577 | 1 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0117 | 0.0577 | 1 |
| Plasmodium falciparum | glycogen synthase kinase 3 | 0.0117 | 0.0577 | 1 |
| Mycobacterium ulcerans | L-lysine aminotransferase | 0.0237 | 0.1672 | 0.1136 |
| Trypanosoma cruzi | glycogen synthase kinase 3, putative | 0.0117 | 0.0577 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0117 | 0.0577 | 1 |
| Loa Loa (eye worm) | CMGC/GSK protein kinase | 0.0117 | 0.0577 | 0.9558 |
| Giardia lamblia | Kinase, CMGC GSK | 0.0117 | 0.0577 | 1 |
| Mycobacterium tuberculosis | Probable catechol-O-methyltransferase | 0.1032 | 0.8912 | 1 |
| Schistosoma mansoni | glycogen synthase kinase 3-related (gsk3) (cmgc group III) | 0.0117 | 0.0577 | 0.9558 |
| Echinococcus multilocularis | protein kinase shaggy | 0.0117 | 0.0577 | 1 |
| Onchocerca volvulus | 0.012 | 0.0604 | 1 | |
| Entamoeba histolytica | protein kinase, putative | 0.0117 | 0.0577 | 1 |
| Toxoplasma gondii | cell-cycle-associated protein kinase GSK, putative | 0.0117 | 0.0577 | 1 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0117 | 0.0577 | 1 |
| Onchocerca volvulus | 0.012 | 0.0604 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 320 nM | Inhibitory concentration against glycogen synthase kinase-3 alpha | ChEMBL. | 12941333 |
| IC50 (binding) | = 320 nM | Inhibition of recombinant GSK3beta (unknown origin) | ChEMBL. | 18324764 |
| IC50 (binding) | = 320 nM | Inhibitory concentration against glycogen synthase kinase-3 alpha | ChEMBL. | 12941333 |
| IC50 (binding) | = 320 nM | Inhibition of recombinant GSK3beta (unknown origin) | ChEMBL. | 18324764 |
| IC50 (binding) | = 497 nM | Inhibitory concentration against cyclin-dependent kinase 2 | ChEMBL. | 12941333 |
| IC50 (binding) | = 497 nM | Inhibitory concentration against cyclin-dependent kinase 2 | ChEMBL. | 12941333 |
| IC50 (binding) | = 497 nM | Inhibition of CDK2 | ChEMBL. | 17707953 |
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: CHEMBL260929
- PubChem: 6539608
Bibliographic References
3 literature references were collected for this gene.
If you have references for this compound, please enter them in a user comment (below) or Contact us.