Detailed information for compound 175200

Basic information

Technical information
  • TDR Targets ID: 175200
  • Name: 5-benzyl-6-methylthieno[2,3-d]pyrimidine-2,4- diamine
  • MW: 270.353 | Formula: C14H14N4S
  • H donors: 2 H acceptors: 2 LogP: 3.18 Rotable bonds: 2
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1nc(N)c2c(n1)sc(c2Cc1ccccc1)C
  • InChi: 1S/C14H14N4S/c1-8-10(7-9-5-3-2-4-6-9)11-12(15)17-14(16)18-13(11)19-8/h2-6H,7H2,1H3,(H4,15,16,17,18)
  • InChiKey: UBEKRQCLVPLZMA-UHFFFAOYSA-N  

Network

Hover on a compound node to display the structore

Synonyms

  • 5-benzyl-6-methyl-thieno[2,3-d]pyrimidine-2,4-diamine
  • 6-methyl-5-(phenylmethyl)thieno[2,3-d]pyrimidine-2,4-diamine
  • (2-amino-5-benzyl-6-methyl-thieno[2,3-d]pyrimidin-4-yl)amine
  • 6-methyl-5-(phenylmethyl)thieno[4,5-e]pyrimidine-2,4-diamine
  • [2-amino-5-(benzyl)-6-methyl-thieno[3,2-e]pyrimidin-4-yl]amine
  • 2,4-Diamino-5-benzyl-6-methylthieno[2,3-d]pyrimidine
  • AIDS-010502
  • AIDS010502

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Lactobacillus casei Dihydrofolate reductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Schistosoma japonicum ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative Get druggable targets OG5_128410 All targets in OG5_128410
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) Get druggable targets OG5_128410 All targets in OG5_128410
Schistosoma mansoni dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Brugia malayi Dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Loa Loa (eye worm) dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans hypothetical protein Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Chlamydia trachomatis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Brugia malayi dihydrofolate reductase family protein Get druggable targets OG5_128410 All targets in OG5_128410
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) Get druggable targets OG5_128410 All targets in OG5_128410
Mycobacterium ulcerans dihydrofolate reductase DfrA Get druggable targets OG5_128410 All targets in OG5_128410
Echinococcus multilocularis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   163 aa 138 aa 29.7 %
Onchocerca volvulus Putative dihydrofolate reductase Dihydrofolate reductase   163 aa 173 aa 27.2 %
Babesia bovis dihydrofolate reductase/thymidilate synthase Dihydrofolate reductase   163 aa 133 aa 27.1 %
Plasmodium yoelii thymidylate synthase, putative Dihydrofolate reductase   163 aa 139 aa 21.6 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Chlamydia trachomatis dihydrofolate reductase 0.0208 0.7718 0.5
Trypanosoma cruzi developmentally regulated phosphoprotein, putative 0.0244 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.023 0.9145 0.6252
Schistosoma mansoni pyruvate dehydrogenase 0.023 0.9145 0.6252
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0244 1 1
Echinococcus granulosus Pyruvate dehydrogenase lipoamide kinase 0.0244 1 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0208 0.7718 0.5
Loa Loa (eye worm) hypothetical protein 0.0244 1 1
Schistosoma mansoni pyruvate dehydrogenase 0.0244 1 1
Toxoplasma gondii ATPase/histidine kinase/DNA gyrase B/HSP90 domain-containing protein 0.0099 0.0855 1
Trypanosoma brucei developmentally regulated phosphoprotein 0.0244 1 1
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0208 0.7718 0.5
Echinococcus multilocularis Pyruvate dehydrogenase (lipoamide) kinase 0.0244 1 1
Leishmania major developmentally regulated phosphoprotein-like protein 0.0244 1 1
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0208 0.7718 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 19 uM Tested for inhibitory activity against dihydrofolate reductase in Beef liver ChEMBL. 8230096
IC50 (binding) = 19 uM Tested for inhibitory activity against dihydrofolate reductase in Beef liver ChEMBL. 8230096
IC50 (binding) > 37 uM Inhibition of rat liver dihydrofolate reductase. ChEMBL. 8230096
IC50 (binding) > 37 uM Inhibition of rat liver dihydrofolate reductase. ChEMBL. 8230096
IC50 (binding) > 50 uM Tested for inhibitory activity against dihydrofolate reductase in L. casei ChEMBL. 8230096
IC50 (binding) > 50 uM Tested for inhibitory activity against dihydrofolate reductase in L. casei ChEMBL. 8230096
IC50 (binding) > 100 uM Inhibition of dihydrofolate reductase in pneumocystis carinii. ChEMBL. 8230096
IC50 (binding) > 100 uM Inhibition of dihydrofolate reductase in Toxoplasma gondii. ChEMBL. 8230096
IC50 (binding) > 100 uM Inhibition of dihydrofolate reductase in pneumocystis carinii. ChEMBL. 8230096
IC50 (binding) > 100 uM Inhibition of dihydrofolate reductase in Toxoplasma gondii. ChEMBL. 8230096

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.