Detailed information for compound 1551108

Basic information

Technical information
  • TDR Targets ID: 1551108
  • Name: 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(py ridin-3-ylmethylamino)purine-2,6-dione
  • MW: 410.857 | Formula: C20H19ClN6O2
  • H donors: 1 H acceptors: 4 LogP: 2.53 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccccc1Cn1c(NCc2cccnc2)nc2c1c(=O)n(c(=O)n2C)C
  • InChi: 1S/C20H19ClN6O2/c1-25-17-16(18(28)26(2)20(25)29)27(12-14-7-3-4-8-15(14)21)19(24-17)23-11-13-6-5-9-22-10-13/h3-10H,11-12H2,1-2H3,(H,23,24)
  • InChiKey: GJFMBXCAYNUQSP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-(3-pyridylmethylamino)purine-2,6-dione
  • 7-(2-chlorobenzyl)-1,3-dimethyl-8-(3-pyridylmethylamino)xanthine
  • 7-(2-chlorobenzyl)-1,3-dimethyl-8-[(3-pyridinylmethyl)amino]-3,7-dihydro-1H-purine-2,6-dione
  • MLS000674421
  • SMR000297376
  • TULIP024436

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
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 tuberculosis Proteasome beta subunit PrcB; assembles with alpha subunit PrcA. 0.0078 1 0.5
Loa Loa (eye worm) proteasome A-type and B-type family protein 0.0078 1 1
Leishmania major proteasome beta 5 subunit, putative 0.0078 1 1
Echinococcus granulosus proteasome prosome macropain 0.0078 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0078 1 1
Trichomonas vaginalis Family T1, proteasome beta subunit, threonine peptidase 0.0078 1 1
Trypanosoma cruzi proteasome subunit beta type-5, putative 0.0078 1 1
Echinococcus multilocularis proteasome (prosome, macropain) 0.0078 1 1
Mycobacterium ulcerans proteasome PrcB 0.0078 1 0.5
Schistosoma mansoni proteasome catalytic subunit 3 (T01 family) 0.0078 1 1
Entamoeba histolytica proteasome subunit beta type 5 precursor, putative 0.0078 1 1
Plasmodium vivax proteasome subunit beta type-5, putative 0.0078 1 1
Plasmodium falciparum proteasome subunit beta type-5 0.0078 1 1
Toxoplasma gondii proteasome subunit beta type, putative 0.0078 1 1
Mycobacterium leprae proteasome (beta subunit) PrcB 0.0078 1 0.5
Trypanosoma brucei proteasome subunit beta type-5, putative 0.0078 1 1
Giardia lamblia Proteasome subunit beta type 5 precursor 0.0078 1 1

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 2.3323 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 100 uM PUBCHEM_BIOASSAY: HTS for Inhibitors of HP1-beta Chromodomain Interactions with Methylated Histone Tails. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488962] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum 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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