Detailed information for compound 29051

Basic information

Technical information
  • TDR Targets ID: 29051
  • Name: 6-[(4-methoxyphenyl)sulfanylmethyl]pteridine- 2,4-diamine
  • MW: 314.366 | Formula: C14H14N6OS
  • H donors: 2 H acceptors: 4 LogP: 1.14 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1)SCc1cnc2c(n1)c(N)nc(n2)N
  • InChi: 1S/C14H14N6OS/c1-21-9-2-4-10(5-3-9)22-7-8-6-17-13-11(18-8)12(15)19-14(16)20-13/h2-6H,7H2,1H3,(H4,15,16,17,19,20)
  • InChiKey: PTTIXOAZMYSSNZ-UHFFFAOYSA-N  

Network

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Synonyms

  • 6-[[(4-methoxyphenyl)thio]methyl]pteridine-2,4-diamine
  • [2-amino-6-[[(4-methoxyphenyl)thio]methyl]pteridin-4-yl]amine
  • 174654-76-3
  • 2,4-Pteridinediamine, 6-[(4-methoxyphenylthio)methyl], 0.3 hydrate
  • AIDS-041310
  • 2,4-Pteridinediamine, 6-((4-methoxyphenylthio)methyl), 0.3 hydrate
  • AIDS041310

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Starlite/ChEMBL References
Rattus norvegicus Dihydrofolate reductase Starlite/ChEMBL References
Pneumocystis carinii Dihydrofolate reductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative 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
Echinococcus multilocularis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Echinococcus granulosus dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Brugia malayi thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Candida albicans hypothetical protein Get druggable targets OG5_128410 All targets in OG5_128410
Chlamydia trachomatis dihydrofolate reductase 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 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
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 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
Mycobacterium ulcerans dihydrofolate reductase DfrA 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
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
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
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
Brugia malayi dihydrofolate reductase family protein 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
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
Echinococcus granulosus 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
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 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 ulcerans thymidylate synthase 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
Plasmodium yoelii thymidylate synthase, putative 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
Cryptosporidium parvum 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
Plasmodium falciparum bifunctional 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
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

By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania donovani dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 209 aa 29.2 %
Plasmodium yoelii thymidylate synthase, putative Dihydrofolate reductase   187 aa 212 aa 27.8 %
Cryptosporidium hominis chain A, crystal structure of Dhfr Dihydrofolate reductase   187 aa 182 aa 34.1 %
Leishmania infantum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 182 aa 33.5 %
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 210 aa 30.0 %
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 193 aa 32.1 %
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 202 aa 29.2 %
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Dihydrofolate reductase   187 aa 187 aa 35.8 %
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 34.3 %
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 211 aa 28.4 %
Leishmania major dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 209 aa 29.2 %
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 210 aa 30.0 %
Babesia bovis dihydrofolate reductase/thymidilate synthase Dihydrofolate reductase   187 aa 191 aa 31.9 %
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 193 aa 29.5 %
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 33.7 %
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 186 aa 37.1 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni chromatin regulatory protein sir2 0.0051 0.0851 0.0851
Trypanosoma brucei Silent information regulator 2 related protein 1 0.0348 0.737 1
Brugia malayi Pre-SET motif family protein 0.0029 0.0371 0.0371
Loa Loa (eye worm) glutamate receptor 0.0045 0.0703 0.0703
Echinococcus multilocularis histone deacetylase 6 0.0022 0.0197 0.0197
Schistosoma mansoni regulator of G protein signaling 0.0023 0.0223 0.0223
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0035 0.0492 0.0492
Schistosoma mansoni chromatin regulatory protein sir2 0.0051 0.0851 0.0851
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0341 0.7219 0.9795
Loa Loa (eye worm) histone deacetylase 1 0.0076 0.1384 0.1384
Loa Loa (eye worm) PXA domain-containing protein 0.0023 0.0223 0.0223
Plasmodium falciparum transcriptional regulatory protein sir2b 0.0051 0.0851 0.0932
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0076 0.1384 0.1625
Loa Loa (eye worm) hypothetical protein 0.0029 0.0371 0.0371
Loa Loa (eye worm) hypothetical protein 0.0178 0.3639 0.3639
Echinococcus multilocularis smad 0.0016 0.008 0.008
Schistosoma mansoni serine/threonine protein kinase 0.0023 0.0223 0.0223
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0144 0.2883 0.2883
Brugia malayi Cytochrome P450 family protein 0.0058 0.0996 0.0996
Loa Loa (eye worm) hypothetical protein 0.0023 0.0223 0.0223
Mycobacterium leprae conserved hypothetical protein 0.0035 0.0492 0.0492
Schistosoma mansoni chromatin regulatory protein sir2 0.0348 0.737 0.737
Plasmodium vivax histone deacetylase 1, putative 0.0076 0.1384 0.1691
Mycobacterium tuberculosis Hypothetical protein 0.0062 0.1078 0.1078
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0341 0.7219 1
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.104 0.104
Leishmania major histone deacetylase, putative 0.0022 0.0197 0.0267
Loa Loa (eye worm) hypothetical protein 0.0023 0.0223 0.0223
Onchocerca volvulus 0.0035 0.0492 0.0632
Brugia malayi regulator of G-protein signaling egl-10 0.0032 0.0416 0.0416
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0051 0.0851 0.0879
Echinococcus multilocularis regulator of G protein signaling 7 0.0032 0.0416 0.0416
Echinococcus multilocularis axis inhibition protein axin 0.0023 0.0223 0.0223
Brugia malayi metabotropic glutamate receptor subtype 5a (mGluR5a), putative 0.004 0.0611 0.0611
Trypanosoma cruzi histone deacetylase, putative 0.0022 0.0197 0.0267
Trichomonas vaginalis histone deacetylase, putative 0.0076 0.1384 0.1625
Toxoplasma gondii aldehyde dehydrogenase 0.006 0.104 0.1441
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0023 0.0223 0.0223
Schistosoma mansoni chromatin regulatory protein sir2 0.0348 0.737 0.737
Schistosoma mansoni histone deacetylase 1 2 3 0.0022 0.0197 0.0197
Echinococcus granulosus regulator of G protein signaling 7 0.0032 0.0416 0.0416
Mycobacterium tuberculosis Probable lipase LipD 0.0035 0.0492 0.0492
Trypanosoma cruzi histone deacetylase 1, putative 0.0076 0.1384 0.1879
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0029 0.0371 0.0371
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0468 1 1
Brugia malayi histone deacetylase 11 0.0022 0.0197 0.0197
Echinococcus granulosus regulator of G protein signaling 7 0.0032 0.0416 0.0416
Plasmodium vivax hypothetical protein, conserved 0.0035 0.0492 0.042
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0144 0.2883 0.2883
Echinococcus multilocularis NAD dependent deacetylase sirtuin 1 0.0051 0.0851 0.0851
Echinococcus granulosus expressed protein 0.0444 0.9466 0.9466
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0348 0.737 1
Entamoeba histolytica NAD-dependent deacetylase 1, putative 0.0051 0.0851 0.0879
Mycobacterium ulcerans beta-lactamase 0.0035 0.0492 0.0492
Giardia lamblia Hypothetical protein 0.0348 0.737 1
Echinococcus granulosus NAD dependent deacetylase sirtuin 7 0.0051 0.0851 0.0851
Brugia malayi beta-lactamase family protein 0.0035 0.0492 0.0492
Loa Loa (eye worm) hypothetical protein 0.0035 0.0492 0.0492
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0468 1 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0144 0.2883 0.2883
Toxoplasma gondii ABC1 family protein 0.0035 0.0492 0.0681
Trichomonas vaginalis glucosylceramidase, putative 0.0212 0.4384 0.5822
Trypanosoma cruzi histone deacetylase, putative 0.0022 0.0197 0.0267
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0348 0.737 1
Schistosoma mansoni histone deacetylase 4 5 0.0022 0.0197 0.0197
Echinococcus multilocularis metabotropic glutamate receptor 2 0.0037 0.0544 0.0544
Brugia malayi Regulator of G protein signaling domain containing protein 0.0023 0.0223 0.0223
Brugia malayi Histone deacetylase 1 0.0076 0.1384 0.1384
Echinococcus granulosus histone deacetylase 1 0.0076 0.1384 0.1384
Echinococcus granulosus histone deacetylase 3 0.0076 0.1384 0.1384
Echinococcus granulosus histone deacetylase 0.0022 0.0197 0.0197
Echinococcus multilocularis regulator of G protein signaling 0.0023 0.0223 0.0223
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0051 0.0851 0.0879
Mycobacterium tuberculosis Transcriptional regulatory protein 0.0051 0.0851 0.0851
Onchocerca volvulus 0.013 0.2572 0.5091
Loa Loa (eye worm) histone deacetylase 7A 0.0022 0.0197 0.0197
Loa Loa (eye worm) histone deacetylase 0.0022 0.0197 0.0197
Brugia malayi A-kinase anchor protein 10, precursor 0.0023 0.0223 0.0223
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0341 0.7219 1
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.104 0.104
Trichomonas vaginalis glucosylceramidase, putative 0.0307 0.6464 0.8732
Echinococcus granulosus beta LACTamase domain containing family member 0.0035 0.0492 0.0492
Loa Loa (eye worm) histone deacetylase 3 0.0076 0.1384 0.1384
Loa Loa (eye worm) hypothetical protein 0.0035 0.0492 0.0492
Echinococcus granulosus beta-adrenergic receptor kinase 0.0023 0.0223 0.0223
Echinococcus multilocularis chromatin regulatory protein sir2 0.0348 0.737 0.737
Echinococcus granulosus histone deacetylase 6 0.0022 0.0197 0.0197
Trichomonas vaginalis conserved hypothetical protein 0.0062 0.1078 0.1196
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.104 0.104
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.006 0.104 0.104
Loa Loa (eye worm) AGC/GRK/GRK protein kinase 0.0023 0.0223 0.0223
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.2572 0.2572
Echinococcus granulosus axis inhibition protein axin 0.0023 0.0223 0.0223
Brugia malayi thymidylate synthase 0.013 0.2572 0.2572
Brugia malayi N-terminal motif family protein 0.0178 0.3639 0.3639
Schistosoma mansoni regulator of G protein signaling 0.0023 0.0223 0.0223
Plasmodium vivax hypothetical protein, conserved 0.0051 0.0851 0.0932
Loa Loa (eye worm) transcriptional regulator 0.0051 0.0851 0.0851
Plasmodium vivax NAD-dependent deacetylase, putative 0.0051 0.0851 0.0932
Echinococcus granulosus metabotropic glutamate receptor 2 0.0037 0.0544 0.0544
Schistosoma mansoni Smad4 0.0016 0.008 0.008
Toxoplasma gondii histone deacetylase SIR2 0.0051 0.0851 0.1179
Schistosoma mansoni hypothetical protein 0.0167 0.3399 0.3399
Plasmodium falciparum transcriptional regulatory protein sir2a 0.0051 0.0851 0.0932
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.006 0.104 0.104
Schistosoma mansoni metabotropic glutamate receptor 2 3 (mglur group 2) 0.0051 0.0838 0.0838
Schistosoma mansoni dihydrofolate reductase 0.0468 1 1
Brugia malayi Histone deacetylase family protein 0.0022 0.0197 0.0197
Leishmania major histone deacetylase, putative 0.0076 0.1384 0.1879
Brugia malayi Probable G protein-coupled receptor kinase F19C6.1, putative 0.0023 0.0223 0.0223
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0076 0.1384 0.1625
Schistosoma mansoni hypothetical protein 0.0167 0.3399 0.3399
Trichomonas vaginalis glucosylceramidase, putative 0.0307 0.6464 0.8732
Echinococcus granulosus thymidylate synthase 0.013 0.2572 0.2572
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0028 0.0347 0.0347
Chlamydia trachomatis dihydrofolate reductase 0.0468 1 0.5
Onchocerca volvulus 0.0035 0.0492 0.0632
Trypanosoma cruzi histone deacetylase 1, putative 0.0076 0.1384 0.1879
Echinococcus multilocularis histone deacetylase 8 0.0022 0.0197 0.0197
Mycobacterium ulcerans hypothetical protein 0.0035 0.0492 0.0492
Echinococcus multilocularis Regulator of G protein signaling 20 0.0023 0.0223 0.0223
Trichomonas vaginalis glucosylceramidase, putative 0.0212 0.4384 0.5822
Echinococcus granulosus histone deacetylase 6 0.0022 0.0197 0.0197
Echinococcus granulosus mothers against decapentaplegic 5 0.0016 0.008 0.008
Brugia malayi metabotropic glutamate receptor type 2 0.0022 0.0201 0.0201
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0341 0.7219 1
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.006 0.104 0.104
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0371 0.0371
Mycobacterium ulcerans NAD-dependent deacetylase 0.0051 0.0851 0.0851
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0144 0.2883 0.2883
Brugia malayi transcriptional regulator, Sir2 family protein 0.0051 0.0851 0.0851
Onchocerca volvulus Rap guanine nucleotide exchange factor 1 homolog 0.0178 0.3639 0.738
Toxoplasma gondii histone deacetylase HDAC4 0.0022 0.0197 0.0273
Brugia malayi NAD-dependent deacetylase SIRT1 0.0051 0.0851 0.0851
Loa Loa (eye worm) RGS-3 protein 0.0023 0.0223 0.0223
Loa Loa (eye worm) hypothetical protein 0.0051 0.0851 0.0851
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0029 0.0371 0.0371
Trichomonas vaginalis histone deacetylase, putative 0.0076 0.1384 0.1625
Schistosoma mansoni regulator of G protein signaling 17 19 20 (rgs17 19 20) 0.0023 0.0223 0.0223
Mycobacterium tuberculosis Probable esterase LipL 0.0035 0.0492 0.0492
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0341 0.7219 0.9795
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0371 0.0371
Trichomonas vaginalis glucosylceramidase, putative 0.0307 0.6464 0.8732
Trypanosoma brucei Silent information regulator 2 related protein 3 0.0051 0.0851 0.1155
Plasmodium vivax SET domain protein, putative 0.0029 0.0371 0.0247
Onchocerca volvulus 0.0035 0.0492 0.0632
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0051 0.0851 0.0879
Echinococcus multilocularis thymidylate synthase 0.013 0.2572 0.2572
Leishmania major histone deacetylase, putative 0.0076 0.1384 0.1879
Trypanosoma cruzi histone deacetylase, putative 0.0022 0.0197 0.0267
Loa Loa (eye worm) dihydrofolate reductase 0.0468 1 1
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0348 0.737 1
Echinococcus granulosus Regulator of G protein signaling 20 0.0023 0.0223 0.0223
Trichomonas vaginalis glucosylceramidase, putative 0.0201 0.4146 0.5488
Trypanosoma brucei SIR2-like protein 4, putative 0.0051 0.0851 0.1155
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0224 0.4634 0.4634
Brugia malayi regulator of G-protein signaling rgs-7 0.0023 0.0223 0.0223
Leishmania major NAD dependent deacetylase, putative,transcriptional regulator, Sir2 family protein, nicotinic acid mononucleotide 5,6-dimethylbe 0.0051 0.0851 0.1155
Echinococcus granulosus histone deacetylase 8 0.0022 0.0197 0.0197
Brugia malayi beta-lactamase 0.0035 0.0492 0.0492
Schistosoma mansoni chromatin regulatory protein sir2 0.0051 0.0851 0.0851
Schistosoma mansoni histone deacetylase 0.0076 0.1384 0.1384
Echinococcus granulosus NAD dependent deacetylase sirtuin 3 0.0348 0.737 0.737
Loa Loa (eye worm) hypothetical protein 0.0055 0.093 0.093
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0051 0.0851 0.0879
Schistosoma mansoni z-protein (S1r protein) 0.0032 0.0416 0.0416
Loa Loa (eye worm) hypothetical protein 0.0023 0.0223 0.0223
Plasmodium falciparum histone deacetylase 1 0.0076 0.1384 0.1691
Mycobacterium ulcerans esterase/lipase LipP 0.0035 0.0492 0.0492
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0051 0.0851 0.1155
Brugia malayi MH1 domain containing protein 0.0016 0.008 0.008
Loa Loa (eye worm) transcriptional regulator 0.0348 0.737 0.737
Schistosoma mansoni regulator of G protein signaling 0.0023 0.0223 0.0223
Echinococcus granulosus histone deacetylase 6 0.0022 0.0197 0.0197
Mycobacterium ulcerans Sir2-like regulatory protein 0.0051 0.0851 0.0851
Toxoplasma gondii histone deacetylase HDAC2 0.0076 0.1384 0.1918
Loa Loa (eye worm) transcription factor SMAD2 0.0239 0.4967 0.4967
Echinococcus granulosus histone deacetylase 7 0.0022 0.0197 0.0197
Brugia malayi hypothetical protein 0.0023 0.0223 0.0223
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0035 0.0492 0.0492
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0206 0.4238 0.4238
Loa Loa (eye worm) hypothetical protein 0.0035 0.0492 0.0492
Echinococcus granulosus TGF beta signal transducer SmadC 0.0016 0.008 0.008
Brugia malayi transcriptional regulator, Sir2 family protein 0.0051 0.0851 0.0851
Mycobacterium ulcerans thymidylate synthase 0.013 0.2572 0.2572
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0029 0.0371 0.0371
Echinococcus multilocularis histone deacetylase 6 0.0022 0.0197 0.0197
Brugia malayi Metabotropic glutamate receptor precursor. 0.0045 0.0703 0.0703
Echinococcus multilocularis dihydrofolate reductase 0.0468 1 1
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0144 0.2883 0.2883
Trichomonas vaginalis glucosylceramidase, putative 0.0201 0.4146 0.5488
Mycobacterium ulcerans lipase LipD 0.0035 0.0492 0.0492
Leishmania major hypothetical protein, conserved 0.0035 0.0492 0.0667
Trypanosoma brucei histone deacetylase 1 0.0076 0.1384 0.1879
Echinococcus granulosus axis inhibition protein axin 0.0023 0.0223 0.0223
Trypanosoma brucei histone deacetylase, putative 0.0022 0.0197 0.0267
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0076 0.1384 0.1625
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0144 0.2883 0.2883
Echinococcus multilocularis histone deacetylase 0.0022 0.0197 0.0197
Loa Loa (eye worm) AGC/GRK/BARK protein kinase 0.0023 0.0223 0.0223
Loa Loa (eye worm) Smad1 0.0016 0.008 0.008
Trypanosoma brucei histone deacetylase 2 0.0022 0.0197 0.0267
Trypanosoma brucei hypothetical protein, conserved 0.0035 0.0492 0.0667
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0051 0.0851 0.0879
Trichomonas vaginalis histone deacetylase, putative 0.0076 0.1384 0.1625
Trypanosoma cruzi histone deacetylase, putative 0.0022 0.0197 0.0267
Mycobacterium tuberculosis Conserved protein 0.0035 0.0492 0.0492
Echinococcus multilocularis mothers against decapentaplegic 5 0.0016 0.008 0.008
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0492 0.0667
Trichomonas vaginalis glucosylceramidase, putative 0.0201 0.4146 0.5488
Echinococcus multilocularis regulator of G protein signaling 7 0.0032 0.0416 0.0416
Loa Loa (eye worm) cytochrome P450 family protein 0.0058 0.0996 0.0996
Echinococcus granulosus metabotropic glutamate receptor 5 0.0055 0.093 0.093
Schistosoma mansoni metabotropic glutamate receptor 0.0022 0.0201 0.0201
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0492 0.0492
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0051 0.0851 0.0879
Trichomonas vaginalis glucosylceramidase, putative 0.0307 0.6464 0.8732
Echinococcus granulosus NAD dependent deacetylase sirtuin 1 0.0051 0.0851 0.0851
Echinococcus granulosus A kinase anchor protein 10 mitochondrial 0.0023 0.0223 0.0223
Schistosoma mansoni histone deacetylase hda2 0.0022 0.0197 0.0197
Toxoplasma gondii histone deacetylase HDAC5 0.0022 0.0197 0.0273
Loa Loa (eye worm) hypothetical protein 0.0076 0.1384 0.1384
Mycobacterium tuberculosis Probable lipase LipE 0.0035 0.0492 0.0492
Onchocerca volvulus 0.0234 0.4862 1
Toxoplasma gondii histone deacetylase HDAC3 0.0076 0.1384 0.1918
Echinococcus granulosus Smad4 0.0016 0.008 0.008
Schistosoma mansoni smad 0.0016 0.008 0.008
Echinococcus multilocularis beta LACTamase domain containing family member 0.0035 0.0492 0.0492
Trichomonas vaginalis glucosylceramidase, putative 0.0307 0.6464 0.8732
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.006 0.104 0.1411
Echinococcus multilocularis histone deacetylase 6 0.0022 0.0197 0.0197
Brugia malayi Histone deacetylase family protein 0.0022 0.0197 0.0197
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0492 0.0375
Trichomonas vaginalis histone deacetylase, putative 0.0076 0.1384 0.1625
Loa Loa (eye worm) MH2 domain-containing protein 0.0016 0.008 0.008
Trypanosoma cruzi hypothetical protein, conserved 0.0035 0.0492 0.0667
Echinococcus multilocularis NAD dependent deacetylase sirtuin 3 0.0348 0.737 0.737
Onchocerca volvulus 0.0029 0.0371 0.0372
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.2572 0.2572
Brugia malayi Smad1 0.0016 0.008 0.008
Trichomonas vaginalis glucosylceramidase, putative 0.0201 0.4146 0.5488
Loa Loa (eye worm) hypothetical protein 0.0035 0.0492 0.0492
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0051 0.0851 0.0879
Brugia malayi MH1 domain containing protein 0.0016 0.008 0.008
Echinococcus granulosus regulator of G protein signaling 3 0.0023 0.0223 0.0223
Schistosoma mansoni chromatin regulatory protein sir2 0.0051 0.0851 0.0851
Echinococcus multilocularis A kinase anchor protein 10, mitochondrial 0.0023 0.0223 0.0223
Schistosoma mansoni serine/threonine protein kinase 0.0023 0.0223 0.0223
Trypanosoma brucei histone deacetylase 4 0.0022 0.0197 0.0267
Echinococcus granulosus histone lysine methyltransferase setb 0.0029 0.0371 0.0371
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0341 0.7219 0.9795
Echinococcus multilocularis Smad4 0.0016 0.008 0.008
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0035 0.0492 0.0492
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0492 0.0375
Loa Loa (eye worm) glutamate receptor 0.0018 0.0109 0.0109
Brugia malayi PXA domain containing protein 0.0023 0.0223 0.0223
Loa Loa (eye worm) beta-lactamase 0.0035 0.0492 0.0492
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0492 0.0375
Brugia malayi transcriptional regulator, Sir2 family protein 0.0348 0.737 0.737
Trichomonas vaginalis glucosylceramidase, putative 0.0307 0.6464 0.8732
Leishmania major sir2-family protein-like protein 0.0051 0.0851 0.1155
Schistosoma mansoni chromatin regulatory protein sir2 0.0348 0.737 0.737
Brugia malayi Dihydrofolate reductase 0.0468 1 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0035 0.0492 0.0492
Echinococcus multilocularis NAD dependent deacetylase sirtuin 7 0.0051 0.0851 0.0851
Mycobacterium ulcerans aldehyde dehydrogenase 0.006 0.104 0.104
Brugia malayi hypothetical protein 0.0023 0.0223 0.0223
Onchocerca volvulus Glucosylceramidase homolog 0.0201 0.4146 0.8465
Schistosoma mansoni serine/threonine protein kinase 0.0023 0.0223 0.0223
Brugia malayi PXA domain containing protein 0.0023 0.0223 0.0223
Toxoplasma gondii histone deacetylase SIR2-like 0.0051 0.0851 0.1179
Echinococcus granulosus chromatin regulatory protein sir2 0.0348 0.737 0.737
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0307 0.6464 0.6464
Echinococcus multilocularis regulator of G protein signaling 3 0.0023 0.0223 0.0223
Schistosoma mansoni regulator of G protein signaling 0.0032 0.0416 0.0416
Loa Loa (eye worm) transcriptional regulator 0.0051 0.0851 0.0851
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0144 0.2883 0.2883
Trichomonas vaginalis glucosylceramidase, putative 0.0201 0.4146 0.5488
Brugia malayi MH2 domain containing protein 0.0016 0.008 0.008
Trichomonas vaginalis histone deacetylase, putative 0.0076 0.1384 0.1625
Loa Loa (eye worm) hypothetical protein 0.0032 0.0416 0.0416
Trichomonas vaginalis penicillin-binding protein, putative 0.0035 0.0492 0.0375
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0144 0.2883 0.2883
Echinococcus multilocularis histone deacetylase 3 0.0076 0.1384 0.1384
Schistosoma mansoni smad1 5 8 and 0.0016 0.008 0.008
Echinococcus granulosus smad 0.0016 0.008 0.008
Brugia malayi MH2 domain containing protein 0.0239 0.4967 0.4967
Loa Loa (eye worm) hypothetical protein 0.0035 0.0492 0.0492
Echinococcus multilocularis geminin 0.0167 0.3399 0.3399
Loa Loa (eye worm) MH2 domain-containing protein 0.0239 0.4967 0.4967
Echinococcus multilocularis expressed protein 0.0444 0.9466 0.9466
Echinococcus multilocularis regulator of G protein signaling 3 0.0023 0.0223 0.0223
Echinococcus granulosus regulator of G protein signaling 3 0.0023 0.0223 0.0223
Mycobacterium tuberculosis Probable hydrolase 0.0035 0.0492 0.0492
Schistosoma mansoni histone deacetylase hda2 0.0022 0.0197 0.0197
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0468 1 1
Leishmania major histone deacetylase, putative 0.0022 0.0197 0.0267
Echinococcus multilocularis histone deacetylase 1 0.0076 0.1384 0.1384
Trypanosoma cruzi histone deacetylase, putative 0.0022 0.0197 0.0267
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0051 0.0851 0.0879
Echinococcus granulosus NAD dependent deacetylase sirtuin 6 0.0051 0.0851 0.0851
Trichomonas vaginalis esterase, putative 0.0035 0.0492 0.0375
Echinococcus multilocularis beta adrenergic receptor kinase 0.0023 0.0223 0.0223
Loa Loa (eye worm) sirtuin 4 0.0051 0.0851 0.0851
Echinococcus multilocularis NAD dependent deacetylase sirtuin 6 0.0051 0.0851 0.0851
Loa Loa (eye worm) hypothetical protein 0.0022 0.0197 0.0197
Schistosoma mansoni regulator of G protein signaling 3 rgs3 0.0023 0.0223 0.0223
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0051 0.0851 0.0879
Mycobacterium tuberculosis Conserved protein 0.0035 0.0492 0.0492
Entamoeba histolytica histone deacetylase, putative 0.0076 0.1384 0.1625
Schistosoma mansoni histone deacetylase 4 5 0.0022 0.0197 0.0197
Brugia malayi hypothetical protein 0.0062 0.1078 0.1078
Giardia lamblia Histone deacetylase 0.0076 0.1384 0.0818
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0035 0.0492 0.0492
Brugia malayi Regulator of G protein signaling domain containing protein 0.0023 0.0223 0.0223
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0016 0.008 0.008
Schistosoma mansoni histone deacetylase 0.0076 0.1384 0.1384
Brugia malayi histone deacetylase 1 (HD1) 0.0076 0.1384 0.1384
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0029 0.0371 0.0513
Schistosoma mansoni aldehyde dehydrogenase 0.006 0.104 0.104
Loa Loa (eye worm) thymidylate synthase 0.013 0.2572 0.2572
Loa Loa (eye worm) hypothetical protein 0.0023 0.0223 0.0223
Brugia malayi Pre-SET motif family protein 0.0206 0.4238 0.4238
Trypanosoma cruzi Silent information regulator 2 related protein 3 0.0051 0.0851 0.1155
Trichomonas vaginalis glucosylceramidase, putative 0.0201 0.4146 0.5488
Schistosoma mansoni smad1 5 8 and 0.0016 0.008 0.008
Schistosoma mansoni smad1 5 8 and 0.0016 0.008 0.008
Brugia malayi beta-lactamase family protein 0.0035 0.0492 0.0492
Trichomonas vaginalis histone deacetylase, putative 0.0076 0.1384 0.1625
Echinococcus granulosus dihydrofolate reductase 0.0468 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0201 0.4146 0.5488
Loa Loa (eye worm) hypothetical protein 0.0035 0.0492 0.0492
Echinococcus granulosus geminin 0.0167 0.3399 0.3399
Trichomonas vaginalis set domain proteins, putative 0.0234 0.4862 0.649
Mycobacterium tuberculosis Conserved protein 0.0035 0.0492 0.0492
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0051 0.0851 0.0879
Schistosoma mansoni metabotropic glutamate receptor 0.0037 0.0544 0.0544
Loa Loa (eye worm) hypothetical protein 0.0023 0.0223 0.0223
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.2572 0.2572
Brugia malayi MH2 domain containing protein 0.0016 0.008 0.008
Loa Loa (eye worm) G protein signaling regulator EGL-10 0.0032 0.0416 0.0416
Trypanosoma cruzi Silent information regulator 2 related protein 1 0.0348 0.737 1
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0016 0.008 0.008
Trichomonas vaginalis D-aminoacylase, putative 0.0035 0.0492 0.0375
Loa Loa (eye worm) MH1 domain-containing protein 0.0016 0.008 0.008
Trichomonas vaginalis chromatin regulatory protein sir2, putative 0.0348 0.737 1
Loa Loa (eye worm) histone deacetylase 11 0.0022 0.0197 0.0197
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0035 0.0492 0.0492
Echinococcus multilocularis histone deacetylase 7 0.0022 0.0197 0.0197
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0035 0.0492 0.0492
Toxoplasma gondii histone deacetylase HDAC1 0.0022 0.0197 0.0273
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0029 0.0371 0.0371
Entamoeba histolytica hypothetical protein, conserved 0.0051 0.0851 0.0879
Schistosoma mansoni axis inhibition protein axin 0.0023 0.0223 0.0223
Echinococcus multilocularis metabotropic glutamate receptor 5 0.0055 0.093 0.093
Leishmania major silent information regulator 2, putative 0.0348 0.737 1
Mycobacterium leprae Probable lipase LipE 0.0035 0.0492 0.0492
Schistosoma mansoni axis inhibition protein axin 0.0023 0.0223 0.0223
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0062 0.1078 0.1463
Entamoeba histolytica Sir2 family transcriptional regulator, putative 0.0348 0.737 1
Brugia malayi histone deacetylase 3 (HD3) 0.0076 0.1384 0.1384
Echinococcus multilocularis axis inhibition protein axin 0.0023 0.0223 0.0223
Schistosoma mansoni regulator of G protein signaling 0.0023 0.0223 0.0223
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0307 0.6464 0.6464
Trypanosoma brucei histone deacetylase 3 0.0022 0.0197 0.0267
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0144 0.2883 0.2883

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 3 uM Inhibition of Toxoplasma gondii cell growth ChEMBL. 8632434
IC50 (functional) = 3 uM Inhibition of Toxoplasma gondii cell growth ChEMBL. 8632434
IC50 (binding) = 10.2 uM Inhibitory activity of the compound against rat liver dihydrofolate reductase ChEMBL. 8632434
IC50 (binding) = 10.2 uM Inhibitory activity of the compound against rat liver dihydrofolate reductase ChEMBL. 8632434
IC50 (binding) = 14 uM Inhibitory activity against Toxoplasma gondii dihydrofolate reductase ChEMBL. 8632434
IC50 (binding) = 14 uM Inhibitory activity against Toxoplasma gondii dihydrofolate reductase ChEMBL. 8632434
IC50 (binding) = 17.2 uM Inhibitory activity against Pneumocystis carinii dihydrofolate reductase ChEMBL. 8632434
IC50 (binding) = 17.2 uM Inhibitory activity against Pneumocystis carinii dihydrofolate reductase ChEMBL. 8632434
Selectivity (binding) = 0.59 Ratio of IC50 rat liver DHFR vs IC50 of P. carinii DHFR ChEMBL. 8632434
Selectivity (binding) = 0.73 Ratio of IC50 rat liver DHFR vs IC50 of T. gondii DHFR ChEMBL. 8632434

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Toxoplasma gondii ChEMBL23 8632434

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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