Detailed information for compound 1763052
Basic information
Technical information
- Name: Unnamed compound
- MW: 340.208 | Formula: C14H15Cl2N5O
-
H donors: 2
H acceptors: 2
LogP: 2.63
Rotable bonds: 5
Rule of 5 violations (Lipinski): 1 - SMILES: Clc1cc(NCCCc2ccncc2)c2n(c1)c(=O)[nH]n2.Cl
- InChi: 1S/C14H14ClN5O.ClH/c15-11-8-12(13-18-19-14(21)20(13)9-11)17-5-1-2-10-3-6-16-7-4-10;/h3-4,6-9,17H,1-2,5H2,(H,19,21);1H
- InChiKey: YJEBUOPCMIFAQH-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 | glycogen synthase kinase 3 beta | Starlite/ChEMBL | References |
| Homo sapiens | glycogen synthase kinase 3 alpha | 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 |
|---|---|---|---|---|
| Entamoeba histolytica | protein kinase domain containing protein | 0.0116 | 0.0289 | 0.5 |
| Trypanosoma brucei | protein kinase, putative | 0.0116 | 0.0289 | 0.5 |
| Giardia lamblia | Kinase, CMGC GSK | 0.0116 | 0.0289 | 0.5 |
| Echinococcus granulosus | protein kinase shaggy | 0.0116 | 0.0289 | 0.0293 |
| Echinococcus granulosus | EGFP:Bcl2 fusion protein | 0.0705 | 0.3138 | 0.3189 |
| Plasmodium falciparum | glycogen synthase kinase 3 | 0.0116 | 0.0289 | 0.5 |
| Schistosoma mansoni | glycogen synthase kinase 3-related (gsk3) (cmgc group III) | 0.0116 | 0.0289 | 0.0289 |
| Echinococcus multilocularis | glycogen synthase kinase 3 beta | 0.0116 | 0.0289 | 0.0293 |
| Onchocerca volvulus | 0.0116 | 0.0289 | 0.5 | |
| Plasmodium vivax | glycogen synthase kinase 3, putative | 0.0116 | 0.0289 | 0.5 |
| Echinococcus granulosus | tm gpcr rhodopsin | 0.2088 | 0.982 | 0.9978 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0116 | 0.0289 | 0.5 |
| Echinococcus multilocularis | tm gpcr rhodopsin gpcr rhodopsin superfamily | 0.2088 | 0.982 | 0.9978 |
| Brugia malayi | Protein kinase domain containing protein | 0.2092 | 0.9842 | 1 |
| Loa Loa (eye worm) | TKL/MLK/LZK protein kinase | 0.2092 | 0.9842 | 1 |
| Loa Loa (eye worm) | hypothetical protein | 0.2091 | 0.9836 | 0.9995 |
| Echinococcus multilocularis | protein kinase shaggy | 0.0116 | 0.0289 | 0.0293 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0116 | 0.0289 | 0.5 |
| Loa Loa (eye worm) | CMGC/GSK protein kinase | 0.0116 | 0.0289 | 0.0293 |
| Loa Loa (eye worm) | CMGC/GSK protein kinase | 0.0116 | 0.0289 | 0.0293 |
| Echinococcus multilocularis | EGFP:Bcl2 fusion protein | 0.0705 | 0.3138 | 0.3189 |
| Brugia malayi | intracellular kinase | 0.0116 | 0.0289 | 0.0293 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0116 | 0.0289 | 0.5 |
| Giardia lamblia | Kinase, CMGC GSK | 0.0116 | 0.0289 | 0.5 |
| Loa Loa (eye worm) | hypothetical protein | 0.2091 | 0.9836 | 0.9995 |
| Echinococcus multilocularis | mitogen activated protein kinase kinase kinase | 0.2092 | 0.9842 | 1 |
| Toxoplasma gondii | cell-cycle-associated protein kinase GSK, putative | 0.0116 | 0.0289 | 0.5 |
| Leishmania major | glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 | 0.0116 | 0.0289 | 0.5 |
| Trypanosoma cruzi | glycogen synthase kinase 3, putative | 0.0116 | 0.0289 | 0.5 |
| Echinococcus granulosus | glycogen synthase kinase 3 beta | 0.0116 | 0.0289 | 0.0293 |
| Entamoeba histolytica | protein kinase, putative | 0.0116 | 0.0289 | 0.5 |
| Echinococcus granulosus | mitogen activated protein kinase kinase kinase | 0.2092 | 0.9842 | 1 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| Cp (ADMET) | = 1047 ng/ml | Plasma concentration in ICR mouse at 30 mg/kg, iv measured at 0.75 hrs by LC/MS/MS analysis | ChEMBL. | 23683591 |
| IC50 (binding) | = 0.111 uM | Inhibition of recombinant human GSK3 using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE as substrate preincubated for 10 mins followed by [33P-gamma]-ATP addition measured after 30 mins by liquid scintillation counting analysis | ChEMBL. | 23683591 |
| Inhibition (binding) | = -29 % | Inhibition of human CSK at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = -1 % | Inhibition of human SAPK2A at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = -1 % | Inhibition of human AMPKalpha1 at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 1 % | Inhibition of human SAPK2B at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 2 % | Inhibition of human SAPK4 at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 5 % | Inhibition of human SAPK3 at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 5 % | Inhibition of human CK2 at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 9 % | Inhibition of human MSK1 at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 9 % | Inhibition of human MEK1 at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 9 % | Inhibition of human JNK1alpha1 at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 10 % | Inhibition of human PDK1 at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 12 % | Inhibition of human PKBalpha at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 14 % | Inhibition of human PRAK at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 14 % | Inhibition of human p70S6K at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 15 % | Inhibition of human MAPK1 at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 18 % | Inhibition of human PKCalpha at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 19 % | Inhibition of human MAPKAP-K2 at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 19 % | Inhibition of human LCK at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 21 % | Inhibition of human CHK1 at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 22 % | Inhibition of human SGK at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 25 % | Inhibition of human PhKgamma2 at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 27 % | Inhibition of human ROCK-2 at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 34 % | Inhibition of human RSK2 at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 53 % | Inhibition of human CDK5/p25 at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 54 % | Inhibition of human CDK2/cyclinA at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 90 % | Inhibition of human GSK3beta at 10 uM relative to control | ChEMBL. | 23683591 |
| Inhibition (binding) | = 99 % | Inhibition of human GSK3alpha at 10 uM relative to control | ChEMBL. | 23683591 |
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: CHEMBL2397859
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.