Detailed information for compound 85122

Basic information

Technical information
  • TDR Targets ID: 85122
  • Name: 5-[(4-methoxy-3-phenylmethoxyphenyl)methyl]py rimidine-2,4-diamine
  • MW: 336.388 | Formula: C19H20N4O2
  • H donors: 2 H acceptors: 2 LogP: 2.87 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1OCc1ccccc1)Cc1cnc(nc1N)N
  • InChi: 1S/C19H20N4O2/c1-24-16-8-7-14(9-15-11-22-19(21)23-18(15)20)10-17(16)25-12-13-5-3-2-4-6-13/h2-8,10-11H,9,12H2,1H3,(H4,20,21,22,23)
  • InChiKey: XARRNBRDTOCYPU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[(3-benzyloxy-4-methoxy-phenyl)methyl]pyrimidine-2,4-diamine
  • 5-[(3-benzyloxy-4-methoxyphenyl)methyl]pyrimidine-2,4-diamine
  • 5-[(4-methoxy-3-phenylmethoxy-phenyl)methyl]pyrimidine-2,4-diamine
  • [2-amino-5-(3-benzoxy-4-methoxy-benzyl)pyrimidin-4-yl]amine
  • 5-[[4-methoxy-3-(phenylmethoxy)phenyl]methyl]pyrimidine-2,4-diamine
  • [2-amino-5-[3-(benzyloxy)-4-methoxy-benzyl]pyrimidin-4-yl]amine

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Starlite/ChEMBL References
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Curated by TDR Targets References
Salmonella enterica subsp. enterica serovar Typhi Dihydrofolate reductase Starlite/ChEMBL References
Lactobacillus casei Dihydrofolate reductase Starlite/ChEMBL References
Gallus gallus Dihydrofolate reductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
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
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
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 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
Loa Loa (eye worm) 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
Trypanosoma brucei dihydrofolate reductase-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
Brugia malayi dihydrofolate reductase family 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
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
Echinococcus granulosus thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Echinococcus multilocularis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma mansoni 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 bifunctional dihydrofolate reductase-thymidylate 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 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
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
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) Get druggable targets OG5_127385 All targets in OG5_127385
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
Leishmania donovani dihydrofolate reductase-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 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
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
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Dihydrofolate reductase   189 aa 180 aa 34.4 %
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   189 aa 172 aa 33.1 %
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   189 aa 194 aa 31.4 %
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   189 aa 212 aa 29.2 %
Leishmania infantum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   189 aa 172 aa 34.3 %
Leishmania major dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   189 aa 172 aa 34.3 %
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   159 aa 130 aa 30.8 %
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   189 aa 201 aa 29.4 %
Onchocerca volvulus Germline survival defective-1 homolog Dihydrofolate reductase   159 aa 166 aa 26.5 %
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   189 aa 172 aa 33.7 %
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   189 aa 209 aa 28.7 %
Plasmodium yoelii thymidylate synthase, putative Dihydrofolate reductase   163 aa 139 aa 21.6 %
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 donovani dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   189 aa 172 aa 34.3 %
Babesia bovis dihydrofolate reductase/thymidilate synthase Dihydrofolate reductase   189 aa 189 aa 31.7 %
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   159 aa 130 aa 30.8 %
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   189 aa 209 aa 28.2 %
Echinococcus multilocularis EF hand calcium binding domain containing protein Dihydrofolate reductase   189 aa 155 aa 22.6 %
Cryptosporidium hominis chain A, crystal structure of Dhfr Dihydrofolate reductase   159 aa 173 aa 31.8 %
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   159 aa 173 aa 30.6 %
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   189 aa 154 aa 33.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi UDP-galactopyranose mutase 0.0022 0.0002 0.0003
Brugia malayi Low molecular weight phosphotyrosine protein phosphatase containing protein 0.0184 0.0343 0.0343
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.0343 0.5332
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0025 0.0025
Echinococcus multilocularis 0.0022 0.0002 0.0002
Loa Loa (eye worm) zinc finger protein 0.0339 0.0669 0.0669
Loa Loa (eye worm) thymidylate synthase 0.0686 0.1401 0.1401
Brugia malayi MH2 domain containing protein 0.0248 0.0478 0.0478
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0104 0.0174 0.0174
Schistosoma mansoni hypothetical protein 0.0071 0.0105 0.0105
Leishmania major hypothetical protein, conserved 0.0057 0.0075 0.0129
Schistosoma mansoni dihydrofolate reductase 0.4767 1 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0686 0.1401 0.1401
Echinococcus granulosus dna polymerase eta 0.0049 0.0059 0.0059
Brugia malayi isocitrate dehydrogenase 0.0033 0.0025 0.0025
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0033 0.0025 0.0042
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.2775 0.5802 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0033 0.0025 0.0025
Loa Loa (eye worm) hypothetical protein 0.0022 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0104 0.0174 0.0174
Echinococcus granulosus dihydrofolate reductase 0.4767 1 1
Schistosoma mansoni DNA polymerase eta 0.0049 0.0059 0.0059
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.0343 0.5332
Brugia malayi SWIRM domain containing protein 0.0022 0.0002 0.0002
Trypanosoma cruzi UDP-galactopyranose mutase 0.0022 0.0002 0.0003
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.0343 0.5332
Brugia malayi thymidylate synthase 0.0686 0.1401 0.1401
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.4767 1 1
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0022 0.0002 0.0002
Onchocerca volvulus 0.0686 0.1401 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0055 0.0055
Onchocerca volvulus 0.005 0.006 0.0415
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.0343 0.5332
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0008 0.001
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0075 0.0113 0.0113
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0008 0.0013
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0055 0.0055
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.2775 0.5802 1
Leishmania major hypothetical protein, conserved 0.0025 0.0008 0.0013
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0022 0.0002 0.0002
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0033 0.0025 0.0025
Schistosoma mansoni transcription factor LCR-F1 0.0075 0.0113 0.0113
Trypanosoma brucei DNA polymerase eta, putative 0.0049 0.0059 0.0101
Echinococcus multilocularis protoporphyrinogen oxidase 0.0022 0.0002 0.0002
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0033 0.0025 0.0039
Loa Loa (eye worm) isocitrate dehydrogenase 0.0033 0.0025 0.0025
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0008 0.001
Loa Loa (eye worm) hypothetical protein 0.0025 0.0008 0.0008
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.0075 0.0129
Trypanosoma cruzi DNA polymerase eta, putative 0.0034 0.0028 0.0048
Loa Loa (eye worm) hypothetical protein 0.0022 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0049 0.0059 0.0059
Leishmania major DNA polymerase eta, putative 0.0034 0.0028 0.0048
Mycobacterium ulcerans phosphotyrosine protein phosphatase PtpA 0.0184 0.0343 0.0343
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0104 0.0174 0.0174
Loa Loa (eye worm) hypothetical protein 0.0022 0.0002 0.0002
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0008 0.001
Brugia malayi hypothetical protein 0.0243 0.0468 0.0468
Schistosoma mansoni hypothetical protein 0.0033 0.0025 0.0025
Trypanosoma brucei low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0075 0.0129
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0047 0.0055 0.0055
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0291 0.0568 0.0568
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.2775 0.5802 1
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0184 0.0343 1
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.4767 1 1
Trypanosoma cruzi DNA polymerase eta, putative 0.0049 0.0059 0.0101
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0047 0.0055 0.0055
Echinococcus multilocularis dna polymerase eta 0.0049 0.0059 0.0059
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0075 0.1165
Entamoeba histolytica protein tyrosine phosphatase, putative 0.0184 0.0343 1
Entamoeba histolytica hypothetical protein 0.0075 0.0113 0.3296
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0047 0.0055 0.0055
Giardia lamblia Low molecular weight protein-tyrosine-phosphatase 0.0184 0.0343 1
Entamoeba histolytica hypothetical protein 0.0075 0.0113 0.3296
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0008 0.0013
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0055 0.0055
Loa Loa (eye worm) dihydrofolate reductase 0.4767 1 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0022 0.0002 0.0002
Schistosoma mansoni hypothetical protein 0.0033 0.0025 0.0025
Brugia malayi hypothetical protein 0.0326 0.0643 0.0643
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0184 0.0343 0.5332
Brugia malayi Calcitonin receptor-like protein seb-1 0.0104 0.0174 0.0174
Echinococcus multilocularis isocitrate dehydrogenase 0.0033 0.0025 0.0025
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0075 0.0113 0.0113
Schistosoma mansoni hypothetical protein 0.005 0.006 0.006
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.005 0.006 0.006
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.0326 0.0643 0.1108
Echinococcus granulosus GPCR family 2 0.0033 0.0025 0.0025
Brugia malayi hypothetical protein 0.0025 0.0008 0.0008
Brugia malayi Isocitrate dehydrogenase 0.0033 0.0025 0.0025
Toxoplasma gondii isocitrate dehydrogenase 0.0033 0.0025 0.0039
Loa Loa (eye worm) MH2 domain-containing protein 0.0248 0.0478 0.0478
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.4767 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.0686 0.1401 0.1399
Echinococcus multilocularis survival motor neuron protein 1 0.0243 0.0468 0.0468
Leishmania major dihydrofolate reductase-thymidylate synthase 0.2775 0.5802 1
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0313 0.0615 0.0615
Schistosoma mansoni amine oxidase 0.0022 0.0002 0.0002
Schistosoma mansoni hypothetical protein 0.0033 0.0025 0.0025
Echinococcus multilocularis GPCR, family 2 0.0033 0.0025 0.0025
Schistosoma mansoni survival motor neuron protein 0.005 0.006 0.006
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0055 0.0055
Brugia malayi Latrophilin receptor protein 2 0.0033 0.0025 0.0025
Mycobacterium tuberculosis Phosphotyrosine protein phosphatase PtpA (protein-tyrosine-phosphatase) (PTPase) (LMW phosphatase) 0.0127 0.0223 0.0223
Mycobacterium tuberculosis Possible oxidoreductase 0.0022 0.0002 0.0002
Entamoeba histolytica hypothetical protein 0.0075 0.0113 0.3296
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0022 0.0002 0.0002
Brugia malayi hypothetical protein 0.0075 0.0113 0.0113
Echinococcus multilocularis dihydrofolate reductase 0.4767 1 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0033 0.0025 0.0025
Leishmania major UDP-galactopyranose mutase 0.0022 0.0002 0.0003
Loa Loa (eye worm) hypothetical protein 0.0243 0.0468 0.0468
Mycobacterium ulcerans oxidoreductase 0.0022 0.0002 0.0002
Echinococcus multilocularis thymidylate synthase 0.0686 0.1401 0.1401
Brugia malayi hypothetical protein 0.0022 0.0002 0.0002
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.2775 0.5802 1
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0022 0.0002 0.0002
Trypanosoma cruzi hypothetical protein, conserved 0.0057 0.0075 0.0129
Leishmania major DNA polymerase eta, putative 0.0049 0.0059 0.0101
Brugia malayi Dihydrofolate reductase 0.4767 1 1
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0008 0.001
Loa Loa (eye worm) phosphotyrosine protein phosphatase 0.0184 0.0343 0.0343
Onchocerca volvulus 0.0184 0.0343 0.2438
Mycobacterium ulcerans thymidylate synthase 0.0686 0.1401 0.1401
Brugia malayi amine oxidase, flavin-containing family protein 0.0022 0.0002 0.0002
Brugia malayi Zinc finger, C2H2 type family protein 0.0339 0.0669 0.0669
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0033 0.0025 0.0025
Mycobacterium ulcerans dehydrogenase 0.0022 0.0002 0.0002
Trichomonas vaginalis low molecular weight protein tyrosine phosphatase, putative 0.0057 0.0075 0.1165
Echinococcus granulosus zinc finger transcription factor gli2 0.0339 0.0669 0.0669
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.2775 0.5802 1
Echinococcus granulosus lysine specific histone demethylase 1A 0.0022 0.0002 0.0002
Schistosoma mansoni amine oxidase 0.0022 0.0002 0.0002
Trichomonas vaginalis conserved hypothetical protein 0.0326 0.0643 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0047 0.0055 0.0055
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0025 0.0025
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0047 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0022 0.0002 0.0002
Loa Loa (eye worm) latrophilin receptor protein 2 0.0033 0.0025 0.0025
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0033 0.0025 0.0042
Mycobacterium tuberculosis Hypothetical protein 0.0326 0.0643 0.0643
Echinococcus granulosus lysine specific histone demethylase 1A 0.0022 0.0002 0.0002
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0033 0.0025 0.0025
Echinococcus granulosus survival motor neuron protein 1 0.0243 0.0468 0.0468
Echinococcus granulosus thymidylate synthase 0.0686 0.1401 0.1401
Toxoplasma gondii isocitrate dehydrogenase 0.0033 0.0025 0.0039
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0033 0.0025 0.0025
Chlamydia trachomatis dihydrofolate reductase 0.4767 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0686 0.1401 0.1401
Loa Loa (eye worm) transcription factor SMAD2 0.0248 0.0478 0.0478
Loa Loa (eye worm) hypothetical protein 0.0033 0.0025 0.0025
Trichomonas vaginalis low molecular weight protein-tyrosine-phosphatase, putative 0.0184 0.0343 0.5332
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0033 0.0025 0.0025
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0033 0.0025 0.0025
Trypanosoma brucei PAB1-binding protein , putative 0.0025 0.0008 0.0013
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0033 0.0025 0.0042
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0033 0.0025 0.0042
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0313 0.0615 0.0615
Loa Loa (eye worm) hypothetical protein 0.0071 0.0105 0.0105
Brugia malayi ImpB/MucB/SamB family protein 0.0049 0.0059 0.0059
Toxoplasma gondii ImpB/MucB/SamB family protein 0.0034 0.0028 0.0045
Echinococcus multilocularis zinc finger transcription factor gli2 0.0339 0.0669 0.0669
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0033 0.0025 0.0025
Schistosoma mansoni hypothetical protein 0.0033 0.0025 0.0025
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0033 0.0025 0.0039
Entamoeba histolytica hypothetical protein 0.0075 0.0113 0.3296
Schistosoma mansoni hypothetical protein 0.0075 0.0113 0.0113
Brugia malayi latrophilin 2 splice variant baaae 0.0071 0.0105 0.0105
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0033 0.0025 0.0042
Loa Loa (eye worm) hypothetical protein 0.0022 0.0002 0.0002
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0033 0.0025 0.0025
Mycobacterium ulcerans monoamine oxidase 0.0022 0.0002 0.0002

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 7.66 Inhibitory activity against dihydrofolate reductase ChEMBL. 11495588
Activity (binding) = 7.66 Activity against dihydrofolate reductase of Escherichia coli strain MB 1428 ChEMBL. 1507206
IC50 (functional) = 0.03 uM In vitro antimalarial activity against Plasmodium falciparum K1CB1 strain with double mutation (C59R + S108N) DHFR, relative to trimethoprim ChEMBL. 14711307
IC50 (functional) = 0.03 uM In vitro antimalarial activity against Plasmodium falciparum K1CB1 strain with double mutation (C59R + S108N) DHFR, relative to trimethoprim ChEMBL. 14711307
IC50 (functional) = 0.05 uM In vitro antimalarial activity against Plasmodium falciparum Csl-2 strain with triple mutation (C59R + S108N + I164L) DHFR, relative to trimethoprim ChEMBL. 14711307
IC50 (functional) = 0.05 uM In vitro antimalarial activity against Plasmodium falciparum Csl-2 strain with triple mutation (C59R + S108N + I164L) DHFR, relative to trimethoprim ChEMBL. 14711307
IC50 (functional) = 0.25 uM In vitro antimalarial activity against Plasmodium falciparum Vl/S strain with quadruple mutation (N51I + C59R + S108N + I164L) DHFR, relative to trimethoprim ChEMBL. 14711307
IC50 (functional) = 0.25 uM In vitro antimalarial activity against Plasmodium falciparum Vl/S strain with quadruple mutation (N51I + C59R + S108N + I164L) DHFR, relative to trimethoprim ChEMBL. 14711307
IC50 (functional) = 2.62 uM In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 strain with wild type DHFR, relative to trimethoprim ChEMBL. 14711307
IC50 (functional) = 2.62 uM In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 strain with wild type DHFR, relative to trimethoprim ChEMBL. 14711307
IC50 (functional) = 3.83 uM In vitro antimalarial activity against Plasmodium falciparum K1CB1 strain with double mutation (C59R + S108N) DHFR ChEMBL. 14711307
IC50 (functional) = 3.83 uM In vitro antimalarial activity against Plasmodium falciparum K1CB1 strain with double mutation (C59R + S108N) DHFR ChEMBL. 14711307
IC50 (functional) = 4 uM Antimicrobial activity against Plasmodium falciparum ChEMBL. 20185316
IC50 (functional) = 5.73 uM In vitro antimalarial activity against Plasmodium falciparum Csl-2 strain with triple mutation (C59R + S108N + I164L) DHFR ChEMBL. 14711307
IC50 (functional) = 5.73 uM In vitro antimalarial activity against Plasmodium falciparum Csl-2 strain with triple mutation (C59R + S108N + I164L) DHFR ChEMBL. 14711307
IC50 (functional) = 17.48 uM In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 strain with wild type DHFR ChEMBL. 14711307
IC50 (functional) = 17.48 uM In vitro antimalarial activity against Plasmodium falciparum TM4/8.2 strain with wild type DHFR ChEMBL. 14711307
IC50 (functional) > 50 uM In vitro antimalarial activity against Plasmodium falciparum Vl/S strain with quadruple mutation (N51I + C59R + S108N + I164L) DHFR ChEMBL. 14711307
IC50 (functional) > 50 uM In vitro antimalarial activity against Plasmodium falciparum Vl/S strain with quadruple mutation (N51I + C59R + S108N + I164L) DHFR ChEMBL. 14711307
Ki (binding) = 4.74 Inhibitory activity against chicken liver dihydrofolate reductase ChEMBL. 2502631
Ki (binding) = 6.91 Inhibitory activity against Lactobacillus casei dihydrofolate reductase ChEMBL. 2502631
Ki (binding) = 7.66 Inhibitory activity against E. coli dihydrofolate reductase ChEMBL. 1899453
Ki (binding) = 7.2 nM Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR) ChEMBL. 14711307
Ki (binding) = 7.2 nM Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR) ChEMBL. 14711307
Ki (binding) = 143.4 nM Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR) ChEMBL. 14711307
Ki (binding) = 143.4 nM Inhibitory activity against double mutant dihydrofolate reductase (C59R+S108N DHFR) ChEMBL. 14711307
Ki (binding) = 629.8 nM Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108 NI164L DHFR) ChEMBL. 14711307
Ki (binding) = 629.8 nM Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108 NI164L DHFR) ChEMBL. 14711307
Ki (binding) = 1129.6 nM Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR) ChEMBL. 14711307
Ki (binding) = 1129.6 nM Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR) ChEMBL. 14711307
Log (binding) = 7.66 1/Ki Inhibitory activity against E. coli dihydrofolate reductase ChEMBL. 1899453
Log 1/C (functional) = 4.96 The logarithm of the inverse of the concentration (log 1/C) for the inhibition of Escherichia coli 1515 (E. coli) growth by 80% ChEMBL. 3276891
Log 1/C (functional) = 5.02 The logarithm of the inverse of the concentration (log 1/C) for the inhibition of E. coli MB 1428 growth by 80% ChEMBL. 3276891
Log 1/C (functional) = 4.96 The logarithm of the inverse of the concentration (log 1/C) for the inhibition of Escherichia coli 1515 (E. coli) growth by 80% ChEMBL. 3276891
Log 1/C (functional) = 5.02 The logarithm of the inverse of the concentration (log 1/C) for the inhibition of E. coli MB 1428 growth by 80% ChEMBL. 3276891
Log 1/Ki (binding) = 4.74 Inhibitory activity against chicken liver dihydrofolate reductase ChEMBL. 2502631
Log 1/Ki (binding) = 6.91 Inhibitory activity against Lactobacillus casei dihydrofolate reductase ChEMBL. 2502631
Log 1/Ki app (binding) = 10.01 Apparent inhibitory (log 1/Ki) activity against Escherichia coli dihydrofolate reductase ChEMBL. 3276891
logD (ADMET) = 2.44 Partition coefficient (logD) (0.01 N NaOH) ChEMBL. 2502631
Relative activity (binding) = 0.11 Inhibitory activity against triple mutant dihydrofolate reductase (C59R S108 NI164L DHFR), relative to trimethoprim ChEMBL. 14711307
Relative activity (binding) = 0.2 Inhibitory activity against quadruple mutant dihydrofolate reductase (N51I C59R S108N I164L DHFR), relative to trimethoprim ChEMBL. 14711307
Relative activity (binding) = 0.6 Inhibitory activity against double mutant dihydrofolate reductase (C59R S108N DHFR), relative to trimethoprim ChEMBL. 14711307
Relative activity (binding) = 0.7 Inhibitory activity against wild-type dihydrofolate reductase (S108N DHFR), relative to trimethoprim ChEMBL. 14711307

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23 20185316

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

6 literature references were collected for this gene.

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