Detailed information for compound 626363

Basic information

Technical information
  • TDR Targets ID: 626363
  • Name: 2-[[1-(5-chloro-2-methyl-phenyl)pyrazolo[4,5- e]pyrimidin-4-yl]amino]ethyl-diethyl-amine
  • MW: 358.868 | Formula: C18H23ClN6
  • H donors: 1 H acceptors: 3 LogP: 3.92 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(CCNc1ncnc2c1cnn2c1cc(Cl)ccc1C)CC
  • InChi: 1S/C18H23ClN6/c1-4-24(5-2)9-8-20-17-15-11-23-25(18(15)22-12-21-17)16-10-14(19)7-6-13(16)3/h6-7,10-12H,4-5,8-9H2,1-3H3,(H,20,21,22)
  • InChiKey: RKHNSDPATFACDH-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • K405-3428
  • N'-[1-(5-chloro-2-methylphenyl)pyrazolo[4,5-e]pyrimidin-4-yl]-N,N-diethylethane-1,2-diamine
  • N'-[1-(5-chloro-2-methyl-phenyl)pyrazolo[4,5-e]pyrimidin-4-yl]-N,N-diethyl-ethane-1,2-diamine
  • N'-[1-(5-chloro-2-methylphenyl)-4-pyrazolo[4,5-e]pyrimidinyl]-N,N-diethylethane-1,2-diamine
  • NCGC00139221-01

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens tumor protein p53 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
Echinococcus granulosus tumor protein p63 Get druggable targets OG5_140038 All targets in OG5_140038
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
Mycobacterium ulcerans inosine 5'-monophosphate dehydrogenase 0.021 0.3666 1
Schistosoma mansoni inosine-5-monophosphate dehydrogenase 0.021 0.3666 0.5
Leishmania major inosine-5-monophosphate dehydrogenase 0.021 0.3666 0.5
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.021 0.3666 0.5
Trypanosoma cruzi GMP reductase 0.021 0.3666 0.5
Toxoplasma gondii IMP dehydrogenas 0.021 0.3666 0.5
Leishmania major guanosine monophosphate reductase 0.021 0.3666 0.5
Plasmodium vivax inosine-5'-monophosphate dehydrogenase, putative 0.0205 0.3501 0.5
Trypanosoma cruzi GMP reductase 0.021 0.3666 0.5
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB2 (IMP dehydrogenase) (IMPDH) (IMPD) 0.021 0.3666 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.021 0.3666 0.5
Trypanosoma brucei GMP reductase 0.021 0.3666 0.5
Mycobacterium tuberculosis Probable inosine-5'-monophosphate dehydrogenase GuaB2 (imp dehydrogenase) (inosinic acid dehydrogenase) (inosinate dehydrogenase 0.021 0.3666 1
Mycobacterium leprae Probable inosine-5'-monophosphate dehydrogenase GuaB3 (IMP dehydrogenase 2) (inosinic acid dehydrogenase) (inosinate dehydrogena 0.0114 0.0599 0.1633
Loa Loa (eye worm) IMP dehydrogenase 1 0.021 0.3666 0.5
Trypanosoma brucei inosine-5'-monophosphate dehydrogenase 0.021 0.3666 0.5
Echinococcus multilocularis tumor protein p63 0.0408 1 1
Trypanosoma cruzi inosine-5'-monophosphate dehydrogenase, putative 0.021 0.3666 0.5
Brugia malayi inosine-5'-monophosphate dehydrogenase family protein 0.021 0.3666 0.5
Plasmodium falciparum inosine-5'-monophosphate dehydrogenase 0.0205 0.3501 0.5
Mycobacterium ulcerans inosine 5-monophosphate dehydrogenase 0.0205 0.3501 0.9548
Wolbachia endosymbiont of Brugia malayi IMP dehydrogenase 0.021 0.3666 0.5

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.02 um PUBCHEM_BIOASSAY: qHTS Screen for Compounds that Selectively Target Cancer Cells with p53 Mutations: Cytotoxicity of p53 Null Cells at the Nonpermissive Temperature. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 8.9125 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b: Cytotox Counterscreen. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588855, AID588860] ChEMBL. No reference
Potency (functional) 28.1838 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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