Detailed information for compound 1464395
Basic information
Technical information
- TDR Targets ID: 1464395
- Name: 2-[bis(2-chloroethyl)aminomethyl]-4-(7H-purin -6-ylamino)phenol
- MW: 381.26 | Formula: C16H18Cl2N6O
-
H donors: 3
H acceptors: 4
LogP: 2.64
Rotable bonds: 8
Rule of 5 violations (Lipinski): 1 - SMILES: ClCCN(Cc1cc(ccc1O)Nc1ncnc2c1nc[nH]2)CCCl
- InChi: 1S/C16H18Cl2N6O/c17-3-5-24(6-4-18)8-11-7-12(1-2-13(11)25)23-16-14-15(20-9-19-14)21-10-22-16/h1-2,7,9-10,25H,3-6,8H2,(H2,19,20,21,22,23)
- InChiKey: CMBHHCIYERSJRO-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 |
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 multilocularis | l serine dehydratase:l threonine deaminase | 0.0035 | 0.209 | 0.5472 |
| Brugia malayi | Pyridoxal-phosphate dependent enzyme family protein | 0.0035 | 0.209 | 0.209 |
| Echinococcus multilocularis | glycogen synthase kinase 3 beta | 0.0058 | 0.3819 | 1 |
| Echinococcus granulosus | protein kinase shaggy | 0.0058 | 0.3819 | 1 |
| Leishmania major | cystathionine beta-synthase | 0.014 | 1 | 1 |
| Mycobacterium leprae | PROBABLE CYSTEINE SYNTHASE A CYSK (O-ACETYLSERINE SULFHYDRYLASE A) (O-ACETYLSERINE (THIOL)-LYASE A) (CSASE A) | 0.014 | 1 | 1 |
| Trichomonas vaginalis | cysteine synthase, putative | 0.014 | 1 | 1 |
| Schistosoma mansoni | cysteine synthase | 0.014 | 1 | 1 |
| Giardia lamblia | Kinase, CMGC GSK | 0.0058 | 0.3819 | 1 |
| Mycobacterium tuberculosis | Probable cystathionine beta-synthase Cbs (serine sulfhydrase) (beta-thionase) (hemoprotein H-450) | 0.014 | 1 | 1 |
| Mycobacterium tuberculosis | Cysteine synthase a CysK1 (O-acetylserine sulfhydrylase A) (O-acetylserine (thiol)-lyase A) (CSASE A) | 0.014 | 1 | 1 |
| Loa Loa (eye worm) | pyridoxal-phosphate dependent enzyme family protein | 0.0035 | 0.209 | 0.209 |
| Leishmania major | cysteine synthase | 0.014 | 1 | 1 |
| Trichomonas vaginalis | cysteine synthase, putative | 0.014 | 1 | 1 |
| Trypanosoma cruzi | cystathionine beta-synthase | 0.014 | 1 | 1 |
| Onchocerca volvulus | 0.0058 | 0.3819 | 1 | |
| Entamoeba histolytica | cysteine synthase A, putative | 0.014 | 1 | 1 |
| Giardia lamblia | Kinase, CMGC GSK | 0.0058 | 0.3819 | 1 |
| Brugia malayi | intracellular kinase | 0.0058 | 0.3819 | 0.3819 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0058 | 0.3819 | 0.2186 |
| Trypanosoma cruzi | serine sulfhydrylase | 0.014 | 1 | 1 |
| Trichomonas vaginalis | cysteine synthase, putative | 0.014 | 1 | 1 |
| Toxoplasma gondii | CBS family protein | 0.014 | 1 | 1 |
| Trypanosoma brucei | cystathionine beta-synthase, putative | 0.014 | 1 | 1 |
| Trypanosoma cruzi | serine sulfhydrylase | 0.014 | 1 | 1 |
| Loa Loa (eye worm) | cbs-prov protein | 0.014 | 1 | 1 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0058 | 0.3819 | 0.2186 |
| Trypanosoma cruzi | cystathionine beta-synthase | 0.014 | 1 | 1 |
| Plasmodium falciparum | glycogen synthase kinase 3 | 0.0058 | 0.3819 | 0.5 |
| Onchocerca volvulus | 0.0035 | 0.209 | 0.5472 | |
| Mycobacterium ulcerans | cysteine synthase a CysK1 | 0.014 | 1 | 1 |
| Trypanosoma cruzi | cystathionine beta-synthase | 0.014 | 1 | 1 |
| Mycobacterium tuberculosis | Cysteine synthase B CysM (CSASE B) (O-phosphoserine sulfhydrylase B) (O-phosphoserine (thiol)-lyase B) | 0.014 | 1 | 1 |
| Entamoeba histolytica | cysteine synthase A, putative | 0.014 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/GSK protein kinase | 0.0058 | 0.3819 | 0.3819 |
| Schistosoma mansoni | threonine dehydratase | 0.0035 | 0.209 | 0.209 |
| Chlamydia trachomatis | tryptophan synthase subunit beta | 0.0035 | 0.209 | 0.5 |
| Trichomonas vaginalis | cysteine synthase, putative | 0.014 | 1 | 1 |
| Trypanosoma cruzi | glycogen synthase kinase 3, putative | 0.0058 | 0.3819 | 0.2186 |
| Schistosoma mansoni | glycogen synthase kinase 3-related (gsk3) (cmgc group III) | 0.0058 | 0.3819 | 0.3819 |
| Brugia malayi | Pyridoxal-phosphate dependent enzyme family protein | 0.0035 | 0.209 | 0.209 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0058 | 0.3819 | 0.2186 |
| Toxoplasma gondii | cell-cycle-associated protein kinase GSK, putative | 0.0058 | 0.3819 | 0.2186 |
| Mycobacterium leprae | Probable cystathionine beta-synthase CBS (Serine sulfhydrase) (Beta-thionase) (Hemoprotein H-450) | 0.014 | 1 | 1 |
| Toxoplasma gondii | pyridoxal-phosphate dependent superfamily protein | 0.014 | 1 | 1 |
| Trypanosoma cruzi | serine sulfhydrylase | 0.014 | 1 | 1 |
| Plasmodium vivax | glycogen synthase kinase 3, putative | 0.0058 | 0.3819 | 0.5 |
| Trypanosoma cruzi | cystathionine beta-synthase, putative | 0.014 | 1 | 1 |
| Echinococcus granulosus | l serine dehydratase:l threonine deaminase | 0.0035 | 0.209 | 0.5472 |
| Brugia malayi | cbs-prov protein | 0.014 | 1 | 1 |
| Onchocerca volvulus | Serine racemase homolog | 0.0035 | 0.209 | 0.5472 |
| Trypanosoma cruzi | cystathionine beta-synthase, putative | 0.014 | 1 | 1 |
| Trichomonas vaginalis | threonine synthase, putative | 0.014 | 1 | 1 |
| Echinococcus granulosus | glycogen synthase kinase 3 beta | 0.0058 | 0.3819 | 1 |
| Trichomonas vaginalis | threonine synthase, putative | 0.014 | 1 | 1 |
| Trypanosoma cruzi | cystathionine beta-synthase, putative | 0.014 | 1 | 1 |
| Entamoeba histolytica | protein kinase, putative | 0.0058 | 0.3819 | 0.2186 |
| Trypanosoma cruzi | cysteine synthase, putative | 0.014 | 1 | 1 |
| Mycobacterium ulcerans | cysteine synthase B | 0.014 | 1 | 1 |
| Leishmania major | glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 | 0.0058 | 0.3819 | 0.2186 |
| Mycobacterium ulcerans | cystathionine beta-synthase | 0.014 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0058 | 0.3819 | 0.2186 |
| Echinococcus multilocularis | protein kinase shaggy | 0.0058 | 0.3819 | 1 |
| Entamoeba histolytica | cysteine synthase A, putative | 0.014 | 1 | 1 |
| Loa Loa (eye worm) | CMGC/GSK protein kinase | 0.0058 | 0.3819 | 0.3819 |
| Trichomonas vaginalis | cysteine synthase, putative | 0.014 | 1 | 1 |
| Trichomonas vaginalis | cysteine synthase, putative | 0.014 | 1 | 1 |
| Schistosoma mansoni | cysteine synthase | 0.014 | 1 | 1 |
| Trypanosoma cruzi | cysteine synthase, putative | 0.014 | 1 | 1 |
| Trypanosoma cruzi | serine sulfhydrylase | 0.014 | 1 | 1 |
| Trypanosoma brucei | protein kinase, putative | 0.0058 | 0.3819 | 0.2186 |
| Schistosoma mansoni | threonine dehydratase/deaminase | 0.0035 | 0.209 | 0.209 |
Activities
| Activity type | Activity value | Assay description | Source | Reference |
|---|---|---|---|---|
| IC50 (binding) | = 10.8 nM | Inhibition of recombinant GSK3-beta Z'-LYTE kinase assay kit method | ChEMBL. | 21082766 |
| Inhibition (binding) | = 98 % | Inhibition of recombinant CDK2 at 10 uM by Z'-LYTE kinase assay kit method | ChEMBL. | 21082766 |
| Inhibition (binding) | = 100 % | Inhibition of recombinant GSK3-beta at 10 uM by Z'-LYTE kinase assay kit method | ChEMBL. | 21082766 |
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: CHEMBL1630434
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.