Detailed information for compound 1308197

Basic information

Technical information
  • TDR Targets ID: 1308197
  • Name: N-(2,5-dimethylphenyl)-7H-purin-6-amine
  • MW: 239.276 | Formula: C13H13N5
  • H donors: 2 H acceptors: 3 LogP: 2.42 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1ccc(c(c1)Nc1[nH]cnc2c1ncn2)C
  • InChi: 1S/C13H13N5/c1-8-3-4-9(2)10(5-8)18-13-11-12(15-6-14-11)16-7-17-13/h3-7H,1-2H3,(H2,14,15,16,17,18)
  • InChiKey: ZUVJVTUTNSBUKC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2,5-dimethylphenyl)-(7H-purin-6-yl)amine
  • MLS000101203
  • Oprea1_094613
  • SMR000017619
  • ZINC02719599

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens polymerase (DNA directed) iota Starlite/ChEMBL No references
Homo sapiens hydroxysteroid (17-beta) dehydrogenase 10 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania donovani 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium hominis scully CG7113-PA Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma japonicum ko:K00022 3-hydroxyacyl-CoA dehydrogenase [EC1.1.1.35], putative Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania braziliensis 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania mexicana 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Leishmania infantum 3-oxoacyl-(acyl-carrier protein) reductase, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Cryptosporidium parvum scully CG7113-PA, putative Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium ulcerans short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 Get druggable targets OG5_129031 All targets in OG5_129031
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase Get druggable targets OG5_129031 All targets in OG5_129031
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase Get druggable targets OG5_129031 All targets in OG5_129031
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum 3-oxoacyl-[acyl-carrier-protein] reductase hydroxysteroid (17-beta) dehydrogenase 10 252 aa 251 aa 24.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi intermediate filament protein 0.0026 0.0428 0.2769
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.035 0.2263
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.035 1
Loa Loa (eye worm) hypothetical protein 0.0394 1 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.035 0.5
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0069 0.1545 1
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0044 0.0893 0.5778
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0893 0.0893
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.035 1
Echinococcus granulosus lamin 0.0026 0.0428 0.0428
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0428 0.0428
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0074 0.0074
Loa Loa (eye worm) hypothetical protein 0.0026 0.0428 0.0428
Echinococcus multilocularis dna polymerase kappa 0.0023 0.035 0.035
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.1545 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0044 0.0893 0.0893
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0023 0.035 0.035
Schistosoma mansoni intermediate filament proteins 0.0026 0.0428 0.0428
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.035 1
Schistosoma mansoni terminal deoxycytidyl transferase 0.0023 0.035 0.035
Schistosoma mansoni transcription factor LCR-F1 0.0035 0.0647 0.0647
Entamoeba histolytica hypothetical protein 0.0035 0.0647 1
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.035 0.5
Schistosoma mansoni lamin 0.0026 0.0428 0.0428
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.035 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.035 1
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0023 0.035 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.035 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.035 1
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.1545 0.1545
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0023 0.035 0.035
Trichomonas vaginalis DNA polymerase eta, putative 0.0023 0.035 0.5
Echinococcus multilocularis musashi 0.0026 0.0428 0.0428
Echinococcus granulosus lamin dm0 0.0026 0.0428 0.0428
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0069 0.1545 1
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.011 0.011
Trypanosoma cruzi DNA polymerase eta, putative 0.0023 0.035 0.5
Echinococcus multilocularis dna polymerase eta 0.0023 0.035 0.035
Entamoeba histolytica hypothetical protein 0.0035 0.0647 1
Echinococcus multilocularis lamin 0.0026 0.0428 0.0428
Schistosoma mansoni hypothetical protein 0.0164 0.4 0.4
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.035 1
Loa Loa (eye worm) hypothetical protein 0.0026 0.0415 0.0415
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0394 1 1
Trypanosoma brucei DNA polymerase IV, putative 0.0023 0.035 1
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0023 0.035 0.035
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0893 0.0893
Trypanosoma brucei unspecified product 0.0023 0.035 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0394 1 1
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0428 0.2769
Schistosoma mansoni hypothetical protein 0.0035 0.0647 0.0647
Echinococcus multilocularis geminin 0.0164 0.4 0.4
Brugia malayi ImpB/MucB/SamB family protein 0.0023 0.035 0.2263
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0893 0.0893
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.035 1
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0074 0.0074
Echinococcus granulosus intermediate filament protein 0.0026 0.0428 0.0428
Onchocerca volvulus 0.0026 0.0428 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0061 0.0061
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0069 0.1545 0.1545
Echinococcus granulosus geminin 0.0164 0.4 0.4
Loa Loa (eye worm) 3-hydroxyacyl-CoA dehydrogenase type II 0.0065 0.1424 0.1424
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.011 0.0713
Schistosoma mansoni lamin 0.0026 0.0428 0.0428
Trypanosoma brucei DNA polymerase eta, putative 0.0023 0.035 1
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.0394 1 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.035 1
Echinococcus multilocularis lamin dm0 0.0026 0.0428 0.0428
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0035 0.0647 0.0647
Giardia lamblia DINP protein human, muc B family 0.0023 0.035 0.5
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.035 0.5
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.035 1
Echinococcus granulosus dna polymerase kappa 0.0023 0.035 0.035
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0044 0.0893 0.0893
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0044 0.0893 0.0893
Loa Loa (eye worm) hypothetical protein 0.0023 0.035 0.035
Mycobacterium tuberculosis Probable short-chain type dehydrogenase/reductase 0.0069 0.1545 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0893 0.0893
Schistosoma mansoni DNA polymerase eta 0.0023 0.035 0.035
Onchocerca volvulus 0.0026 0.0428 1
Entamoeba histolytica hypothetical protein 0.0035 0.0647 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0069 0.1545 1
Schistosoma mansoni hypothetical protein 0.0164 0.4 0.4
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0044 0.0893 0.0893
Loa Loa (eye worm) hypothetical protein 0.0012 0.0061 0.0061
Trypanosoma brucei DNA polymerase kappa, putative 0.0023 0.035 1
Entamoeba histolytica hypothetical protein 0.0035 0.0647 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.0074 0.0074
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0035 0.0647 0.0647
Echinococcus granulosus dna polymerase eta 0.0023 0.035 0.035
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0069 0.1545 0.1545
Brugia malayi hypothetical protein 0.0035 0.0647 0.419
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0023 0.035 0.035
Trypanosoma cruzi DNA polymerase kappa, putative 0.0023 0.035 0.5
Echinococcus multilocularis hormone sensitive lipase 0.0394 1 1
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0428 0.0428

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) 0.631 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of Polymerase Iota. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588623] ChEMBL. No reference
Potency (functional) = 19.9526 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HADH2 (Hydroxyacyl-Coenzyme A Dehydrogenase, Type II). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of HSD17B4, hydroxysteroid (17-beta) dehydrogenase 4. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 44.6684 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference

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.

External resources for this compound

Bibliographic References

No literature references available for this target.

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