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
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 | 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 |
|---|---|---|---|---|
| Brugia malayi | intracellular kinase | 0.0058 | 0.3819 | 0.3819 |
| Onchocerca volvulus | 0.0035 | 0.209 | 0.5472 | |
| Trypanosoma cruzi | cystathionine beta-synthase, putative | 0.014 | 1 | 1 |
| Trypanosoma cruzi | cystathionine beta-synthase | 0.014 | 1 | 1 |
| Trypanosoma cruzi | cysteine synthase, putative | 0.014 | 1 | 1 |
| Onchocerca volvulus | Serine racemase homolog | 0.0035 | 0.209 | 0.5472 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0058 | 0.3819 | 0.2186 |
| Trypanosoma cruzi | serine sulfhydrylase | 0.014 | 1 | 1 |
| Leishmania major | cystathionine beta-synthase | 0.014 | 1 | 1 |
| Giardia lamblia | Kinase, CMGC GSK | 0.0058 | 0.3819 | 1 |
| Leishmania major | cysteine synthase | 0.014 | 1 | 1 |
| Mycobacterium ulcerans | cysteine synthase B | 0.014 | 1 | 1 |
| Echinococcus granulosus | glycogen synthase kinase 3 beta | 0.0058 | 0.3819 | 1 |
| Schistosoma mansoni | threonine dehydratase/deaminase | 0.0035 | 0.209 | 0.209 |
| Entamoeba histolytica | protein kinase, putative | 0.0058 | 0.3819 | 0.2186 |
| Mycobacterium ulcerans | cysteine synthase a CysK1 | 0.014 | 1 | 1 |
| Mycobacterium leprae | Probable cystathionine beta-synthase CBS (Serine sulfhydrase) (Beta-thionase) (Hemoprotein H-450) | 0.014 | 1 | 1 |
| Loa Loa (eye worm) | cbs-prov protein | 0.014 | 1 | 1 |
| Schistosoma mansoni | cysteine synthase | 0.014 | 1 | 1 |
| Toxoplasma gondii | CBS family protein | 0.014 | 1 | 1 |
| Trypanosoma cruzi | cystathionine beta-synthase, putative | 0.014 | 1 | 1 |
| Brugia malayi | Pyridoxal-phosphate dependent enzyme family protein | 0.0035 | 0.209 | 0.209 |
| Trypanosoma cruzi | cystathionine beta-synthase | 0.014 | 1 | 1 |
| Mycobacterium tuberculosis | Probable cystathionine beta-synthase Cbs (serine sulfhydrase) (beta-thionase) (hemoprotein H-450) | 0.014 | 1 | 1 |
| Echinococcus granulosus | l serine dehydratase:l threonine deaminase | 0.0035 | 0.209 | 0.5472 |
| Trypanosoma brucei | protein kinase, putative | 0.0058 | 0.3819 | 0.2186 |
| Onchocerca volvulus | 0.0058 | 0.3819 | 1 | |
| Loa Loa (eye worm) | CMGC/GSK protein kinase | 0.0058 | 0.3819 | 0.3819 |
| 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 |
| Trypanosoma cruzi | cystathionine beta-synthase, putative | 0.014 | 1 | 1 |
| Trichomonas vaginalis | cysteine synthase, putative | 0.014 | 1 | 1 |
| Entamoeba histolytica | cysteine synthase A, putative | 0.014 | 1 | 1 |
| Chlamydia trachomatis | tryptophan synthase subunit beta | 0.0035 | 0.209 | 0.5 |
| Entamoeba histolytica | cysteine synthase A, putative | 0.014 | 1 | 1 |
| Echinococcus multilocularis | glycogen synthase kinase 3 beta | 0.0058 | 0.3819 | 1 |
| Brugia malayi | cbs-prov protein | 0.014 | 1 | 1 |
| Toxoplasma gondii | pyridoxal-phosphate dependent superfamily protein | 0.014 | 1 | 1 |
| Trypanosoma cruzi | serine sulfhydrylase | 0.014 | 1 | 1 |
| Trypanosoma cruzi | serine sulfhydrylase | 0.014 | 1 | 1 |
| Schistosoma mansoni | threonine dehydratase | 0.0035 | 0.209 | 0.209 |
| Toxoplasma gondii | cell-cycle-associated protein kinase GSK, putative | 0.0058 | 0.3819 | 0.2186 |
| Trichomonas vaginalis | cysteine synthase, putative | 0.014 | 1 | 1 |
| Schistosoma mansoni | glycogen synthase kinase 3-related (gsk3) (cmgc group III) | 0.0058 | 0.3819 | 0.3819 |
| Trichomonas vaginalis | cysteine synthase, putative | 0.014 | 1 | 1 |
| Plasmodium vivax | glycogen synthase kinase 3, putative | 0.0058 | 0.3819 | 0.5 |
| Mycobacterium ulcerans | cystathionine beta-synthase | 0.014 | 1 | 1 |
| Trichomonas vaginalis | CMGC family protein kinase | 0.0058 | 0.3819 | 0.2186 |
| Echinococcus multilocularis | l serine dehydratase:l threonine deaminase | 0.0035 | 0.209 | 0.5472 |
| Giardia lamblia | Kinase, CMGC GSK | 0.0058 | 0.3819 | 1 |
| Entamoeba histolytica | cysteine synthase A, putative | 0.014 | 1 | 1 |
| Trichomonas vaginalis | cysteine synthase, putative | 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 |
| Leishmania major | glycogen synthase kinase, putative;with=GeneDB:LinJ18_V3.0270 | 0.0058 | 0.3819 | 0.2186 |
| Plasmodium falciparum | glycogen synthase kinase 3 | 0.0058 | 0.3819 | 0.5 |
| Trypanosoma cruzi | cystathionine beta-synthase | 0.014 | 1 | 1 |
| Trypanosoma cruzi | glycogen synthase kinase 3, putative | 0.0058 | 0.3819 | 0.2186 |
| Brugia malayi | Pyridoxal-phosphate dependent enzyme family protein | 0.0035 | 0.209 | 0.209 |
| Loa Loa (eye worm) | CMGC/GSK protein kinase | 0.0058 | 0.3819 | 0.3819 |
| Trichomonas vaginalis | threonine synthase, putative | 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 |
| Echinococcus granulosus | protein kinase shaggy | 0.0058 | 0.3819 | 1 |
| Trypanosoma cruzi | serine sulfhydrylase | 0.014 | 1 | 1 |
| Trichomonas vaginalis | cysteine synthase, putative | 0.014 | 1 | 1 |
| Trypanosoma cruzi | cysteine synthase, putative | 0.014 | 1 | 1 |
| Trichomonas vaginalis | threonine synthase, putative | 0.014 | 1 | 1 |
| Entamoeba histolytica | protein kinase domain containing protein | 0.0058 | 0.3819 | 0.2186 |
| Trypanosoma brucei | cystathionine beta-synthase, putative | 0.014 | 1 | 1 |
| Schistosoma mansoni | cysteine synthase | 0.014 | 1 | 1 |
| Trichomonas vaginalis | cysteine synthase, putative | 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 |
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.