Detailed information for compound 24037

Basic information

Technical information
  • TDR Targets ID: 24037
  • Name: 6,6-dimethyl-1-[3-[(4-pentylphenoxy)methyl]ph enyl]-1,3,5-triazine-2,4-diamine
  • MW: 393.525 | Formula: C23H31N5O
  • H donors: 2 H acceptors: 0 LogP: 4.25 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCc1ccc(cc1)OCc1cccc(c1)N1C(=NC(=NC1(C)C)N)N
  • InChi: 1S/C23H31N5O/c1-4-5-6-8-17-11-13-20(14-12-17)29-16-18-9-7-10-19(15-18)28-22(25)26-21(24)27-23(28,2)3/h7,9-15H,4-6,8,16H2,1-3H3,(H4,24,25,26,27)
  • InChiKey: RYPITQKKMGHSMZ-UHFFFAOYSA-N  

Network

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Synonyms

  • [4-amino-1-[3-[(4-amylphenoxy)methyl]phenyl]-6,6-dimethyl-s-triazin-2-yl]amine
  • AIDS-401456
  • AIDS401456
  • 1,3,5-Triazine-2,4-diamine, 1,6-dihydro-6,6-dimethyl-1-[3-[(4-pentylphenoxy)methyl]phenyl]-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Gallus gallus Dihydrofolate reductase Starlite/ChEMBL References
Leishmania major dihydrofolate reductase-thymidylate synthase Starlite/ChEMBL References
Pneumocystis carinii Dihydrofolate reductase Starlite/ChEMBL References
Lactobacillus casei Dihydrofolate reductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Get druggable targets OG5_127385 All targets in OG5_127385
Chlamydia trachomatis 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
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi dihydrofolate reductase family protein Get druggable targets OG5_128410 All targets in OG5_128410
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus 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
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium ulcerans dihydrofolate reductase DfrA Get druggable targets OG5_128410 All targets in OG5_128410
Cryptosporidium hominis chain A, crystal structure of Dhfr Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Loa Loa (eye worm) thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania infantum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], putative Get druggable targets OG5_127385 All targets in OG5_127385
Babesia bovis dihydrofolate reductase/thymidilate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus granulosus thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis 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
Schistosoma mansoni dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium ulcerans thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 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
Leishmania major dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium yoelii thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Leishmania donovani dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Onchocerca volvulus Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127385 All targets in OG5_127385

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Babesia bovis dihydrofolate reductase/thymidilate synthase Dihydrofolate reductase   189 aa 189 aa 31.7 %
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 174 aa 32.8 %
Echinococcus multilocularis EF hand calcium binding domain containing protein Dihydrofolate reductase   189 aa 155 aa 22.6 %
Onchocerca volvulus Putative dihydrofolate reductase Dihydrofolate reductase   163 aa 173 aa 27.2 %
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   189 aa 185 aa 35.7 %
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   189 aa 172 aa 33.1 %
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   189 aa 154 aa 33.8 %
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   189 aa 172 aa 33.7 %
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 174 aa 32.8 %
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   189 aa 212 aa 29.2 %
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   189 aa 209 aa 28.2 %
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   189 aa 194 aa 31.4 %
Leishmania major dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   189 aa 172 aa 34.3 %
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Dihydrofolate reductase   189 aa 180 aa 34.4 %
Leishmania donovani dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   189 aa 172 aa 34.3 %
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   189 aa 209 aa 28.7 %
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   189 aa 201 aa 29.4 %
Plasmodium yoelii thymidylate synthase, putative Dihydrofolate reductase   163 aa 139 aa 21.6 %
Leishmania infantum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   189 aa 172 aa 34.3 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0421 0.5331 0.5
Echinococcus granulosus dihydrofolate reductase 0.0676 1 1
Loa Loa (eye worm) dihydrofolate reductase 0.0676 1 1
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0421 0.5331 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0676 1 1
Brugia malayi Dihydrofolate reductase 0.0676 1 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0421 0.5331 0.5
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0676 1 1
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0421 0.5331 0.5
Schistosoma mansoni dihydrofolate reductase 0.0676 1 1
Chlamydia trachomatis dihydrofolate reductase 0.0676 1 0.5
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0676 1 1
Echinococcus multilocularis dihydrofolate reductase 0.0676 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0421 0.5331 0.5
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0421 0.5331 0.5
Onchocerca volvulus 0.013 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IOR (binding) = 0 Indicator variable (IOR) for Leishmania major dihydrofolate reductase (DHFR) Starlite. 3599028
Ki (binding) = 6.09 Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR) ChEMBL. 6420569
Ki (binding) = 6.47 Inhibition of dihydrofolate reductase (DHFR) from Leishmania major ChEMBL. 3599028
Ki (binding) = 6.71 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR) ChEMBL. 6420569
Ki (binding) = 7.77 Inhibition of dihydrofolate reductase (DHFR) from P. carinii. ChEMBL. 7699713
Log 1/C (binding) = 5.56 Inhibitory activity against dihydrofolate reductase (DHFR) isolated from murine L5178Y tumor cells resistant and sensitive to methotrexate ChEMBL. 6699880
Log 1/C (binding) = 7.52 Inhibitory activity against dihydrofolate reductase (DHFR) isolated from murine L5178Y tumor cells resistant and sensitive to methotrexate ChEMBL. 6699880
Log 1/C (binding) = 5.56 Inhibitory activity against dihydrofolate reductase (DHFR) isolated from murine L5178Y tumor cells resistant and sensitive to methotrexate ChEMBL. 6699880
Log 1/C (binding) = 7.52 Inhibitory activity against dihydrofolate reductase (DHFR) isolated from murine L5178Y tumor cells resistant and sensitive to methotrexate ChEMBL. 6699880
Log 1/Ki (binding) = 6.09 Inhibitory activity against Lactobacillus casei dihydrofolate reductase (DHFR) ChEMBL. 6420569
Log 1/Ki (binding) = 6.71 Inhibitory activity against isolated chicken liver dihydrofolate reductase (DHFR) ChEMBL. 6420569
Log 1/Ki (binding) = 7.77 Inhibition of dihydrofolate reductase (DHFR) from P. carinii. ChEMBL. 7699713
Log 1/Ki (binding) = 6.47 M Inhibition of dihydrofolate reductase (DHFR) from Leishmania major ChEMBL. 3599028

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

4 literature references were collected for this gene.

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