Detailed information for compound 1069053

Basic information

Technical information
  • TDR Targets ID: 1069053
  • Name: 6-(phenylmethylsulfanyl)pyrimidine-2,4-diamin e
  • MW: 232.305 | Formula: C11H12N4S
  • H donors: 2 H acceptors: 2 LogP: 1.85 Rotable bonds: 3
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1cc(SCc2ccccc2)nc(n1)N
  • InChi: 1S/C11H12N4S/c12-9-6-10(15-11(13)14-9)16-7-8-4-2-1-3-5-8/h1-6H,7H2,(H4,12,13,14,15)
  • InChiKey: ATPMWVFWJFZLJM-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 6-(phenylmethylthio)pyrimidine-2,4-diamine
  • [2-amino-6-(benzylthio)pyrimidin-4-yl]amine
  • NSC37712

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Leishmania major pteridine reductase 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania major pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Leishmania braziliensis pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Trypanosoma brucei pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Trypanosoma congolense pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Leishmania mexicana pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Leishmania donovani pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937
Leishmania infantum pteridine reductase 1 Get druggable targets OG5_133937 All targets in OG5_133937

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 pteridine reductase 1 288 aa 281 aa 25.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0308 0.3528 1
Leishmania major oxidoreductase-like protein 0.0013 0.0037 0.0137
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0042 0.0373 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0373 0.1058
Trypanosoma brucei pteridine reductase 1 0.0235 0.2662 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0491 1
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0042 0.0373 1
Trypanosoma brucei oxidoreductase-like protein 0.0013 0.0037 0.0138
Loa Loa (eye worm) inositol-1 0.0042 0.0373 0.7606
Toxoplasma gondii 2,4-dienoyl CoA reductase 2, peroxisomal family protein 0.0013 0.0037 0.0987
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0373 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.3528 1
Echinococcus granulosus inositol monophosphatase 1 0.0042 0.0373 0.7606
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0037 0.0322 0.1934
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0491 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0051 0.0491 1
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0042 0.0373 0.1058
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0373 1
Giardia lamblia Fructose-bisphosphate aldolase 0.0308 0.3528 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0491 1
Entamoeba histolytica hypothetical protein 0.0041 0.036 0.1022
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0041 0.036 0.036
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0491 0.0491
Leishmania major pteridine reductase 1 0.0238 0.2699 1
Onchocerca volvulus 0.0013 0.0037 1
Mycobacterium ulcerans short chain dehydrogenase 0.0013 0.0037 0.0222
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0013 0.0037 0.0222
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0373 0.1402
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.3528 1
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0042 0.0373 0.1058
Mycobacterium tuberculosis Inositol-1-monophosphatase SuhB 0.0037 0.0322 0.1934
Schistosoma mansoni transcription factor LCR-F1 0.0041 0.036 0.7345
Mycobacterium ulcerans fructose-bisphosphate aldolase 0.015 0.1662 1
Entamoeba histolytica hypothetical protein 0.0041 0.036 0.1022
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0051 0.0491 1
Entamoeba histolytica fructose-1,6-bisphosphate aldolase, putative 0.0308 0.3528 1
Entamoeba histolytica hypothetical protein 0.0041 0.036 0.1022
Treponema pallidum fructose-bisphosphate aldolase 0.0308 0.3528 0.5
Echinococcus multilocularis inositol monophosphatase 1 0.0042 0.0373 0.0373
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0051 0.0491 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0051 0.0491 0.0491
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0042 0.0373 0.1383
Schistosoma mansoni hypothetical protein 0.0041 0.036 0.7345
Mycobacterium ulcerans short-chain type dehydrogenase/reductase 0.0013 0.0037 0.0222
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0042 0.0373 0.2245
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.3528 1
Brugia malayi Inositol-1 0.0042 0.0373 0.7606
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0051 0.0491 1
Entamoeba histolytica hypothetical protein 0.0041 0.036 0.1022
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.3528 1
Schistosoma mansoni inositol monophosphatase 0.0042 0.0373 0.7606
Brugia malayi hypothetical protein 0.0041 0.036 0.7345
Trypanosoma cruzi oxidoreductase-like protein, putative 0.0013 0.0037 0.0987
Schistosoma mansoni inositol monophosphatase 0.0042 0.0373 0.7606
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0041 0.036 0.7345
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.3528 1
Mycobacterium tuberculosis Probable fructose-bisphosphate aldolase Fba 0.015 0.1662 1
Mycobacterium leprae Probable fructose bisphosphate aldolase Fba 0.015 0.1662 1
Trichomonas vaginalis inositol monophosphatase, putative 0.0042 0.0373 0.1058
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.3528 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0013 0.0037 0.0222
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.3528 1
Trichomonas vaginalis fructose-bisphosphate aldolase, putative 0.0308 0.3528 1
Mycobacterium ulcerans 3-alpha-hydroxysteroid dehydrogenase 0.0013 0.0037 0.0222

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.6 uM Inhibition of Leishmania major recombinant PTR1 ChEMBL. 19916554

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

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.