Detailed information for compound 40810

Basic information

Technical information
  • TDR Targets ID: 40810
  • Name: 5-[(4-bromo-3,5-dimethoxyphenyl)methyl]pyrimi dine-2,4-diamine
  • MW: 339.188 | Formula: C13H15BrN4O2
  • H donors: 2 H acceptors: 2 LogP: 2.06 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cc(Cc2cnc(nc2N)N)cc(c1Br)OC
  • InChi: 1S/C13H15BrN4O2/c1-19-9-4-7(5-10(20-2)11(9)14)3-8-6-17-13(16)18-12(8)15/h4-6H,3H2,1-2H3,(H4,15,16,17,18)
  • InChiKey: BFCRRLMMHNLSCP-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 5-[(4-bromo-3,5-dimethoxy-phenyl)methyl]pyrimidine-2,4-diamine
  • [2-amino-5-(4-bromo-3,5-dimethoxy-benzyl)pyrimidin-4-yl]amine
  • brodimoprim
  • 56518-41-3
  • Brodimoprima [INN-Spanish]
  • Brodimoprime [INN-French]
  • Brodimoprimum [INN-Latin]
  • Bromdimoprim
  • EINECS 260-238-8
  • Ro 10-5970
  • Ro 105970
  • AIDS106872
  • Hyprim
  • Ro-10-5970
  • Unitrim
  • AIDS-106872
  • 2,4-Diamino-5-(4-bromo-3,5-dimethoxybenzyl)pyrimidine
  • 2,4-Pyrimidinediamine, 5-((4-bromo-3,5-dimethoxyphenyl)methyl)-
  • 5-((4-Bromo-3,5-dimethoxyphenyl)methyl)-2,4-pyrimidinediamine
  • 5-25-13-00394 (Beilstein Handbook Reference)
  • BRN 0760113
  • Brodimoprim [INN]

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli Dihydrofolate reductase Starlite/ChEMBL References
Lactobacillus casei Dihydrofolate reductase Starlite/ChEMBL References
Salmonella enterica subsp. enterica serovar Typhi Dihydrofolate reductase Starlite/ChEMBL References
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) Curated by TDR Targets References
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) Curated by TDR Targets References
Rattus norvegicus Dihydrofolate reductase Starlite/ChEMBL References
Pneumocystis carinii Dihydrofolate reductase Starlite/ChEMBL References
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Curated by TDR Targets References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis 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
Candida albicans hypothetical protein Get druggable targets OG5_128410 All targets in OG5_128410
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
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
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
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) 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
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) Get druggable targets OG5_128410 All targets in OG5_128410
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 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
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Get druggable targets OG5_127385 All targets in OG5_127385
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
Candida albicans Thymidylate synthase capable of functional substitution for S. cerevisiae CDC21 (YOR074C) Get druggable targets OG5_127385 All targets in OG5_127385
Chlamydia trachomatis 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
Echinococcus granulosus dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
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
Echinococcus granulosus thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 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
Brugia malayi dihydrofolate reductase family 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
Schistosoma japonicum hypothetical protein 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
Babesia bovis dihydrofolate reductase/thymidilate 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
Leishmania major 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
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
Onchocerca volvulus 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
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 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 yoelii 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
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
Candida albicans dihydrofolate reductase Dihydrofolate reductase   157 aa 149 aa 29.5 %
Onchocerca volvulus Germline survival defective-1 homolog Dihydrofolate reductase   159 aa 166 aa 26.5 %
Cryptosporidium hominis GDP-mannose pyrophosphorylase (4N40) Dihydrofolate reductase   157 aa 139 aa 28.1 %
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 34.3 %
Leishmania infantum serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 Dihydrofolate reductase   157 aa 159 aa 23.3 %
Babesia bovis dihydrofolate reductase/thymidilate synthase Dihydrofolate reductase   187 aa 191 aa 31.9 %
Plasmodium vivax hypothetical protein, conserved Dihydrofolate reductase   157 aa 127 aa 26.8 %
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 210 aa 30.0 %
Mycobacterium ulcerans dihydrofolate reductase DfrA Dihydrofolate reductase   157 aa 159 aa 28.3 %
Plasmodium yoelii thymidylate synthase, putative Dihydrofolate reductase   187 aa 212 aa 27.8 %
Schistosoma mansoni dihydrofolate reductase Dihydrofolate reductase   157 aa 147 aa 28.6 %
Trypanosoma cruzi ATP- dependent RNA helicase, putative Dihydrofolate reductase   157 aa 140 aa 22.9 %
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 159 aa 140 aa 37.9 %
Leishmania donovani serine carboxypeptidase (CBP1), putative Dihydrofolate reductase   157 aa 159 aa 23.3 %
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 186 aa 37.1 %
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 209 aa 29.2 %
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 33.7 %
Cryptosporidium parvum mannose-1-phosphate guanylyltransferase Dihydrofolate reductase   157 aa 139 aa 27.3 %
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 Dihydrofolate reductase   157 aa 159 aa 21.4 %
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) Dihydrofolate reductase   157 aa 160 aa 29.4 %
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 211 aa 28.4 %
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase Dihydrofolate reductase   157 aa 127 aa 19.7 %
Leishmania donovani dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Leishmania infantum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 165 aa 143 aa 34.3 %
Plasmodium yoelii hypothetical protein Dihydrofolate reductase   157 aa 132 aa 24.2 %
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 193 aa 32.1 %
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 209 aa 29.2 %
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Dihydrofolate reductase   187 aa 187 aa 35.8 %
Onchocerca volvulus Putative dihydrofolate reductase Dihydrofolate reductase   163 aa 173 aa 27.2 %
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) Dihydrofolate reductase   157 aa 158 aa 29.1 %
Candida albicans dihydrofolate reductase Dihydrofolate reductase   157 aa 149 aa 29.5 %
Dictyostelium discoideum dihydrofolate reductase Dihydrofolate reductase   157 aa 146 aa 27.4 %
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 210 aa 30.0 %
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 193 aa 29.5 %
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 182 aa 33.5 %
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 202 aa 29.2 %
Chlamydia trachomatis dihydrofolate reductase Dihydrofolate reductase   157 aa 133 aa 24.8 %
Candida albicans hypothetical protein Dihydrofolate reductase   157 aa 149 aa 29.5 %
Cryptosporidium hominis chain A, crystal structure of Dhfr Dihydrofolate reductase   187 aa 182 aa 34.1 %
Leishmania major dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.0166 0.0515 0.0546
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1378 0.8469 1
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0166 0.0515 0.0546
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0166 0.0515 0.0608
Schistosoma mansoni steroid hormone receptor ad4bp 0.0166 0.0515 0.0608
Loa Loa (eye worm) hypothetical protein 0.0166 0.0515 0.0546
Echinococcus granulosus ecdysone induced protein 78C 0.0166 0.0515 0.0608
Schistosoma mansoni retinoic acid receptor RXR 0.0912 0.5408 0.6386
Loa Loa (eye worm) nuclear receptor nhr-7B 0.1523 0.9424 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0166 0.0515 0.0546
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0738 0.427 0.5
Schistosoma mansoni nuclear hormone receptor 0.0166 0.0515 0.0608
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1378 0.8469 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0166 0.0515 0.0608
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1378 0.8469 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0738 0.427 0.5
Loa Loa (eye worm) steroid hormone receptor 0.0166 0.0515 0.0546
Brugia malayi ecdysteroid receptor 0.0166 0.0515 0.0546
Schistosoma mansoni thyroid hormone receptor 0.0166 0.0515 0.0608
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0166 0.0515 0.0608
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0166 0.0515 0.0546
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0824 0.4832 0.5705
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0912 0.5408 0.6386
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0166 0.0515 0.0608
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0166 0.0515 0.0546
Loa Loa (eye worm) thymidylate synthase 0.013 0.0275 0.0292
Echinococcus multilocularis ecdysone induced protein 78C 0.0166 0.0515 0.0608
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0166 0.0515 0.0546
Brugia malayi steroid hormone receptor 0.0166 0.0515 0.0546
Loa Loa (eye worm) hypothetical protein 0.0166 0.0515 0.0546
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0166 0.0515 0.0546
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0166 0.0515 0.0608
Echinococcus granulosus FTZ F1 alpha 0.0166 0.0515 0.0608
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0166 0.0515 0.0608
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0166 0.0515 0.0608
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0166 0.0515 0.0546
Schistosoma mansoni dihydrofolate reductase 0.1378 0.8469 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0738 0.427 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0166 0.0515 0.0546
Loa Loa (eye worm) hypothetical protein 0.0166 0.0515 0.0546
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0166 0.0515 0.0608
Brugia malayi dihydrofolate reductase family protein 0.1378 0.8469 0.8987
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0166 0.0515 0.0546
Brugia malayi Steroid receptor seven-up type 2 0.0166 0.0515 0.0546
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0166 0.0515 0.0546
Echinococcus granulosus dihydrofolate reductase 0.1378 0.8469 1
Loa Loa (eye worm) hypothetical protein 0.1445 0.8909 0.9454
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0166 0.0515 0.0608
Brugia malayi Nuclear hormone receptor-like 1 0.0166 0.0515 0.0546
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.0275 0.0325
Brugia malayi photoreceptor-specific nuclear receptor 0.0166 0.0515 0.0546
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0166 0.0515 0.0546
Echinococcus multilocularis dihydrofolate reductase 0.1378 0.8469 1
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0861 0.5076 0.5994
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0738 0.427 0.5
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0166 0.0515 0.0608
Echinococcus multilocularis thyroid hormone receptor alpha 0.0166 0.0515 0.0608
Brugia malayi Dihydrofolate reductase 0.1378 0.8469 0.8987
Onchocerca volvulus Bile acid receptor homolog 0.0166 0.0515 0.0246
Chlamydia trachomatis dihydrofolate reductase 0.1378 0.8469 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0166 0.0515 0.0546
Schistosoma mansoni RAR-like nuclear receptor 0.0166 0.0515 0.0608
Echinococcus multilocularis thymidylate synthase 0.013 0.0275 0.0325
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0166 0.0515 0.0608
Loa Loa (eye worm) hypothetical protein 0.0166 0.0515 0.0546
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0166 0.0515 0.0546
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0166 0.0515 0.0608
Schistosoma mansoni thyroid hormone receptor 0.0166 0.0515 0.0608
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0166 0.0515 0.0608
Brugia malayi nuclear hormone receptor 0.0166 0.0515 0.0546
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0166 0.0515 0.0546
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0166 0.0515 0.0608
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0166 0.0515 0.0546
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0166 0.0515 0.0546
Brugia malayi nuclear receptor NHR-88 0.0166 0.0515 0.0546
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0166 0.0515 0.0546
Brugia malayi thymidylate synthase 0.013 0.0275 0.0292
Loa Loa (eye worm) dihydrofolate reductase 0.1378 0.8469 0.8987
Loa Loa (eye worm) hypothetical protein 0.0166 0.0515 0.0546
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0166 0.0515 0.0546
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0166 0.0515 0.0608
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0166 0.0515 0.0608
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0738 0.427 0.5
Loa Loa (eye worm) hypothetical protein 0.0166 0.0515 0.0546
Echinococcus multilocularis FTZ F1 alpha 0.0166 0.0515 0.0608
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0738 0.427 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0166 0.0515 0.0246
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0166 0.0515 0.0546
Onchocerca volvulus 0.0166 0.0515 0.0246
Brugia malayi nuclear hormone receptor 0.1523 0.9424 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0166 0.0515 0.0608
Echinococcus granulosus thymidylate synthase 0.013 0.0275 0.0325
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0166 0.0515 0.0546
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0166 0.0515 0.0608
Loa Loa (eye worm) hypothetical protein 0.0166 0.0515 0.0546
Schistosoma mansoni coup transcription factor 0.0166 0.0515 0.0608

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 8.18 Inhibitory activity against dihydrofolate reductase ChEMBL. 11495588
Activity (binding) = 8.18 Activity against dihydrofolate reductase of Escherichia coli strain MB 1428 ChEMBL. 1507206
clogP = 2.065 Calculated partition coefficient (clogP) ChEMBL. 8941396
IC50 (binding) = 8.53 Compound was tested for inhibition of E. coli Dihydrofolate reductase. ChEMBL. 8941396
IC50 (binding) = 0.015 uM Inhibition of rat liver Dihydrofolate Reductase ChEMBL. 9357537
IC50 (binding) = 0.015 uM Inhibition of rat liver Dihydrofolate Reductase ChEMBL. 9357537
IC50 (binding) = 0.017 uM Inhibition of T. gondii Dihydrofolate Reductase ChEMBL. 9357537
IC50 (binding) = 0.017 uM Inhibition of T. gondii Dihydrofolate Reductase ChEMBL. 9357537
IC50 (binding) = 0.031 uM Inhibition of P. carinii Dihydrofolate Reductase ChEMBL. 9357537
IC50 (binding) = 0.031 uM Inhibition of P. carinii Dihydrofolate Reductase ChEMBL. 9357537
Ki (binding) = 4.54 Inhibitory activity against chicken liver dihydrofolate reductase ChEMBL. 2502631
Ki (binding) = 7.28 Inhibitory activity against Lactobacillus casei dihydrofolate reductase ChEMBL. 2502631
Ki (binding) = 8.18 Inhibitory activity against E. coli dihydrofolate reductase ChEMBL. 1899453
Ki (binding) = 9.22 Inhibition constant against binding of E. coli dihydrofolate reductase ChEMBL. 3290487
Ki (binding) = 11.3 nM Inhibition constant of compound against L. casei dihydrofolate reductase ChEMBL. 6438320
Ki (binding) = 11.3 nM Inhibition constant of compound against L. casei dihydrofolate reductase ChEMBL. 6438320
Log (binding) = 8.53 1/IC50 Compound was tested for inhibition of E. coli Dihydrofolate reductase. ChEMBL. 8941396
Log (binding) = 8.18 1/Ki Inhibitory activity against E. coli dihydrofolate reductase ChEMBL. 1899453
Log 1/C (binding) = 4.54 Inhibition of chicken liver dihydrofolate reductase ChEMBL. 3701780
Log 1/C (functional) = 5.69 Inhibition of growth of methotrexate-resistant (MB1428) strain of Escherichia coli cells. ChEMBL. 3934385
Log 1/C (functional) = 6.67 Inhibition of growth of methotrexate-sensitive (MB1417) strain of Escherichia coli cells. ChEMBL. 3934385
Log 1/C (binding) = 4.54 Inhibition of chicken liver dihydrofolate reductase ChEMBL. 3701780
Log 1/C (functional) = 5.69 Inhibition of growth of methotrexate-resistant (MB1428) strain of Escherichia coli cells. ChEMBL. 3934385
Log 1/C (functional) = 6.67 Inhibition of growth of methotrexate-sensitive (MB1417) strain of Escherichia coli cells. ChEMBL. 3934385
Log 1/Ki (binding) = 4.54 Inhibitory activity against chicken liver dihydrofolate reductase ChEMBL. 2502631
Log 1/Ki (binding) = 7.28 Inhibitory activity against Lactobacillus casei dihydrofolate reductase ChEMBL. 2502631
Log Ki (binding) = 9.22 Inhibition constant against binding of E. coli dihydrofolate reductase ChEMBL. 3290487
logD (ADMET) = 2.01 Partition coefficient (logD) (0.01 N NaOH) ChEMBL. 2502631
logD (ADMET) = 2.04 Partition coefficient (logD) (aqueous phase 0.1 N HCl) ChEMBL. 3701780
pK (functional) = 6.8 Tested for pK value of histidine residue(His-28) of dihydrofolate reductase from Lactobacillus casei ChEMBL. 6438320
pK (functional) = 6.8 Tested for pK value of histidine residue(His-28) of dihydrofolate reductase from Lactobacillus casei ChEMBL. 6438320
Selectivity ratio (binding) = 0.048 Selectivity ratio of IC50 (rat liver)/IC50 (P. carinii) ChEMBL. 9357537
Selectivity ratio (binding) = 0.088 Selectivity ratio of IC50 (rat liver)/IC50 (T. gondii ChEMBL. 9357537

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:

Affected Entity Phenotypic quality Occurs in Occurs at Evidence Observed in Targets
growth (GO:0040007) decreased (PATO:0000468) inferred from animal model system (ECO:0000179) Mycobacterium leprae 256134  
Annotator: crowther@u.washington.edu Comment: 2007-12-27 References: 10219472 11814771 2193064
growth (GO:0040007) decreased (PATO:0000468) inferred from in vitro culture assay (ECO:0000182) Mycobacterium leprae 256134  
Annotator: crowther@u.washington.edu Comment: 2007-12-27 References: 10219472 10493608 2193064
catalytic activity (GO:0003824) decreased (PATO:0000468) in vitro (MI:0492) inferred from specific protein inhibition (ECO:0000020) Mycobacterium leprae 256134  
Annotator: crowther@u.washington.edu Comment: 2007-12-27 References: 2193064
catalytic activity (GO:0003824) decreased (PATO:0000468) in vitro (MI:0492) inferred from specific protein inhibition (ECO:0000020) Mycobacterium leprae 5868  
Annotator: crowther@u.washington.edu Comment: 2007-12-27 References: 2193064
growth (GO:0040007) decreased (PATO:0000468) inferred from in vitro culture assay (ECO:0000182) Mycobacterium leprae 5868  
Annotator: crowther@u.washington.edu Comment: 2007-12-27 References: 10219472 10493608 2193064
growth (GO:0040007) decreased (PATO:0000468) inferred from animal model system (ECO:0000179) Mycobacterium leprae 5868  
Annotator: crowther@u.washington.edu Comment: 2007-12-27 References: 10219472 11814771 2193064

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

19 literature references were collected for this gene.

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