Detailed information for compound 45307

Basic information

Technical information
  • TDR Targets ID: 45307
  • Name: N6-(2,5-Dimethoxy-Benzyl)-N6-Methyl-Pyrido[2, 3-D]Pyrimidine-2,4,6-Triamine
  • MW: 340.38 | Formula: C17H20N6O2
  • H donors: 2 H acceptors: 3 LogP: 1.67 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(cc1CN(c1cnc2c(c1)c(N)nc(n2)N)C)OC
  • InChi: 1S/C17H20N6O2/c1-23(9-10-6-12(24-2)4-5-14(10)25-3)11-7-13-15(18)21-17(19)22-16(13)20-8-11/h4-8H,9H2,1-3H3,(H4,18,19,20,21,22)
  • InChiKey: HZTFNSCZLJLPEO-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N6-[(2,5-dimethoxyphenyl)methyl]-N6-methylpyrido[5,6-e]pyrimidine-2,4,6-triamine
  • 6-N-[(2,5-dimethoxyphenyl)methyl]-6-N-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
  • N6-[(2,5-dimethoxyphenyl)methyl]-N6-methyl-pyrido[2,3-d]pyrimidine-2,4,6-triamine
  • N6-[(2,5-dimethoxyphenyl)methyl]-N6-methylpyrido[2,3-d]pyrimidine-2,4,6-triamine
  • (2,4-diaminopyrido[2,3-d]pyrimidin-6-yl)-(2,5-dimethoxybenzyl)-methyl-amine
  • N6-[(2,5-dimethoxyphenyl)methyl]-N6-methyl-pyrido[5,6-e]pyrimidine-2,4,6-triamine
  • (2,4-diaminopyrido[6,5-d]pyrimidin-6-yl)-(2,5-dimethoxybenzyl)-methyl-amine
  • 175354-76-4
  • Pyrido(2,3-d)pyrimidine-2,4,6-triamine, N6-((2,5-dimethoxyphenyl)methyl)-N6-methyl-
  • AIDS-093899
  • AIDS093899
  • Pyrido[2,3-d]pyrimidine-2,4,6-triamine, N6-[(2,5-dimethoxyphenyl)methyl]-N6-methyl-

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Dihydrofolate reductase Starlite/ChEMBL References
Escherichia coli Dihydrofolate reductase Starlite/ChEMBL References
Lactobacillus casei Dihydrofolate reductase Starlite/ChEMBL References
Escherichia coli dihydrofolate reductase Starlite/ChEMBL References
Pneumocystis carinii Dihydrofolate reductase Starlite/ChEMBL References
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Starlite/ChEMBL References
Homo sapiens dihydrofolate reductase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Onchocerca volvulus Get druggable targets OG5_127385 All targets in OG5_127385
Chlamydia trachomatis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Leishmania donovani dihydrofolate reductase-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
Schistosoma japonicum hypothetical protein Get druggable targets OG5_127385 All targets in OG5_127385
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related 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
Babesia bovis dihydrofolate reductase/thymidilate 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
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative 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
Theileria parva dihydrofolate reductase-thymidylate synthase, putative 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
Candida albicans 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
Mycobacterium ulcerans thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 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
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
Echinococcus multilocularis 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 mansoni bifunctional dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Schistosoma japonicum ko:K00287 dihydrofolate reductase [EC1.5.1.3], putative Get druggable targets OG5_128410 All targets in OG5_128410
Candida albicans 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
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 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
Brugia malayi dihydrofolate reductase family protein Get druggable targets OG5_128410 All targets in OG5_128410
Loa Loa (eye worm) thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
Brugia malayi 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
Leishmania infantum 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
Brugia malayi Dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Echinococcus multilocularis dihydrofolate reductase Get druggable targets OG5_128410 All targets in OG5_128410
Schistosoma japonicum ko:K00560 thymidylate synthase [EC2.1.1.45], 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
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 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
Leishmania mexicana 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
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
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Get druggable targets OG5_127385 All targets in OG5_127385
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
Cryptosporidium parvum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 182 aa 33.5 %
Candida albicans hypothetical protein Dihydrofolate reductase   157 aa 149 aa 29.5 %
Candida albicans dihydrofolate reductase Dihydrofolate reductase   157 aa 149 aa 29.5 %
Leishmania infantum dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Leishmania donovani serine carboxypeptidase (CBP1), putative Dihydrofolate reductase   157 aa 159 aa 23.3 %
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase Dihydrofolate reductase   157 aa 127 aa 19.7 %
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) Dihydrofolate reductase   157 aa 158 aa 29.1 %
Chlamydia trachomatis dihydrofolate reductase Dihydrofolate reductase   157 aa 133 aa 24.8 %
Cryptosporidium hominis GDP-mannose pyrophosphorylase (4N40) Dihydrofolate reductase   157 aa 139 aa 28.1 %
Cryptosporidium hominis chain A, crystal structure of Dhfr Dihydrofolate reductase   187 aa 182 aa 34.1 %
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase dihydrofolate reductase 187 aa 202 aa 29.7 %
Trypanosoma brucei gambiense dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 210 aa 30.0 %
Onchocerca volvulus Germline survival defective-1 homolog Dihydrofolate reductase   157 aa 165 aa 24.8 %
Leishmania major dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Leishmania mexicana dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 33.7 %
Plasmodium yoelii hypothetical protein Dihydrofolate reductase   157 aa 132 aa 24.2 %
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) Dihydrofolate reductase   157 aa 160 aa 29.4 %
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   206 aa 193 aa 29.5 %
Leishmania braziliensis dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 34.3 %
Onchocerca volvulus Putative dihydrofolate reductase Dihydrofolate reductase   163 aa 173 aa 27.2 %
Trypanosoma cruzi ATP- dependent RNA helicase, putative Dihydrofolate reductase   157 aa 140 aa 22.9 %
Babesia bovis dihydrofolate reductase/thymidilate synthase Dihydrofolate reductase   187 aa 191 aa 31.9 %
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 202 aa 29.2 %
Plasmodium knowlesi bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 209 aa 29.2 %
Dictyostelium discoideum dihydrofolate reductase Dihydrofolate reductase   157 aa 146 aa 27.4 %
Cryptosporidium parvum mannose-1-phosphate guanylyltransferase Dihydrofolate reductase   157 aa 139 aa 27.3 %
Plasmodium vivax hypothetical protein, conserved Dihydrofolate reductase   157 aa 127 aa 26.8 %
Theileria parva dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 193 aa 32.1 %
Leishmania major serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 Dihydrofolate reductase   157 aa 159 aa 21.4 %
Plasmodium yoelii thymidylate synthase, putative Dihydrofolate reductase   187 aa 212 aa 27.8 %
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 210 aa 30.0 %
Leishmania donovani dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 172 aa 36.0 %
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase Dihydrofolate reductase   187 aa 186 aa 37.1 %
Mycobacterium ulcerans dihydrofolate reductase DfrA Dihydrofolate reductase   157 aa 159 aa 28.3 %
Neospora caninum Bifunctional dihydrofolate reductase-thymidylate synthase, related Dihydrofolate reductase   187 aa 187 aa 35.8 %
Schistosoma mansoni dihydrofolate reductase Dihydrofolate reductase   157 aa 147 aa 28.6 %
Candida albicans dihydrofolate reductase Dihydrofolate reductase   157 aa 149 aa 29.5 %
Leishmania infantum serine carboxypeptidase (CBP1), putative,serine peptidase, Clan SC, Family S10 Dihydrofolate reductase   157 aa 159 aa 23.3 %
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 209 aa 29.2 %
Plasmodium berghei bifunctional dihydrofolate reductase-thymidylate synthase, putative Dihydrofolate reductase   187 aa 211 aa 28.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) hypothetical protein 0.01 0.035 0.0239
Echinococcus multilocularis thymidylate synthase 0.013 0.0614 0.0274
Loa Loa (eye worm) thymidylate synthase 0.013 0.0614 0.0506
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0659 0.5387 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.013 0.0614 0.0274
Loa Loa (eye worm) hypothetical protein 0.0076 0.0129 0.0016
Schistosoma mansoni dihydrofolate reductase 0.117 1 1
Loa Loa (eye worm) hypothetical protein 0.01 0.035 0.0239
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0659 0.5387 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.013 0.0614 0.0274
Loa Loa (eye worm) hypothetical protein 0.0076 0.0129 0.0016
Chlamydia trachomatis dihydrofolate reductase 0.117 1 0.5
Brugia malayi Hypothetical zinc metalloproteinase T16A9.4 0.01 0.035 0.035
Loa Loa (eye worm) hypothetical protein 0.0076 0.0129 0.0016
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.117 1 1
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0659 0.5387 0.5
Echinococcus granulosus dihydrofolate reductase 0.117 1 1
Loa Loa (eye worm) angiotensin-converting enzyme family protein 0.066 0.5395 0.5342
Mycobacterium ulcerans thymidylate synthase 0.013 0.0614 0.0274
Echinococcus granulosus thymidylate synthase 0.013 0.0614 0.0274
Brugia malayi Peptidase family M1 containing protein 0.0126 0.0581 0.0581
Brugia malayi thymidylate synthase 0.013 0.0614 0.0614
Loa Loa (eye worm) dihydrofolate reductase 0.117 1 1
Mycobacterium tuberculosis Probable zinc metalloprotease Zmp1 0.01 0.035 0.035
Trichomonas vaginalis conserved hypothetical protein 0.0062 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0076 0.0129 0.0016
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.117 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0659 0.5387 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.0129 0.0016
Echinococcus multilocularis dihydrofolate reductase 0.117 1 1
Echinococcus multilocularis aminopeptidase N 0.0126 0.0581 0.024
Loa Loa (eye worm) hypothetical protein 0.0076 0.0129 0.0016
Leishmania major dihydrofolate reductase-thymidylate synthase 0.0659 0.5387 0.5
Echinococcus granulosus aminopeptidase N 0.0126 0.0581 0.024
Loa Loa (eye worm) hypothetical protein 0.01 0.035 0.0239
Brugia malayi Peptidase family M13 containing protein 0.01 0.035 0.035
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.013 0.0614 0.0614
Loa Loa (eye worm) hypothetical protein 0.0089 0.0246 0.0135
Loa Loa (eye worm) hypothetical protein 0.0113 0.0463 0.0354
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.117 1 1
Brugia malayi Dihydrofolate reductase 0.117 1 1
Brugia malayi Angiotensin-converting enzyme family protein 0.066 0.5395 0.5395
Loa Loa (eye worm) peptidase family M1 containing protein 0.0102 0.0364 0.0254
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0659 0.5387 0.5
Onchocerca volvulus 0.013 0.0614 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 7.0757 Inhibition of Pneumocystis carinii dihydrofolate reductase ChEMBL. 15743188
IC50 (binding) = 7.2441 Inhibition of rat liver dihydrofolate reductase ChEMBL. 15743188
IC50 (binding) = 8.201 Inhibition of Toxoplasma gondii dihydrofolate reductase ChEMBL. 15743188
IC50 (binding) = 6.3 nM Inhibition of dihydrofolate reductase from toxoplasma gondii. ChEMBL. 14584957
IC50 (binding) = 6.3 nM Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 microM dihydrofolic acid) ChEMBL. 8691474
IC50 (binding) = 6.3 nM Inhibition of dihydrofolate reductase from toxoplasma gondii. ChEMBL. 14584957
IC50 (binding) = 6.3 nM Inhibitory activity against Toxoplasma gondii dihydrofolate reductase (in 90 microM dihydrofolic acid) ChEMBL. 8691474
IC50 (binding) = 6.3 nM Inhibition of Toxoplasma gondii dihydrofolate reductase ChEMBL. 18771252
IC50 (binding) = 28 nM Inhibitory activity of the compound against Toxoplasma gondii dihydrofolate reductase (in 50 microM dihydrofolic acid) ChEMBL. 8691474
IC50 (binding) = 28 nM Inhibitory activity of the compound against recombinant sf dihydrofolate reductase(in 50 microM dihydrofolic acid) ChEMBL. 8691474
IC50 (binding) = 28 nM Inhibitory activity of the compound against Toxoplasma gondii dihydrofolate reductase (in 50 microM dihydrofolic acid) ChEMBL. 8691474
IC50 (binding) = 28 nM Inhibitory activity of the compound against recombinant sf dihydrofolate reductase(in 50 microM dihydrofolic acid) ChEMBL. 8691474
IC50 (binding) = 57 nM Inhibition of dihydrofolate reductase from rat liver. ChEMBL. 14584957
IC50 (binding) = 57 nM Inhibitory activity against rat liver dihydrofolate reductase (in 90 microM dihydrofolic acid) ChEMBL. 8691474
IC50 (binding) = 57 nM Inhibition of dihydrofolate reductase from rat liver. ChEMBL. 14584957
IC50 (binding) = 57 nM Inhibitory activity against rat liver dihydrofolate reductase (in 90 microM dihydrofolic acid) ChEMBL. 8691474
IC50 (binding) = 57 nM Inhibition of rat liver dihydrofolate reductase ChEMBL. 18771252
IC50 (binding) = 84 nM Inhibition of dihydrofolate reductase from pneumocystis carinii. ChEMBL. 14584957
IC50 (binding) = 84 nM Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 microM dihydrofolic acid) ChEMBL. 8691474
IC50 (binding) = 84 nM Inhibition of dihydrofolate reductase from pneumocystis carinii. ChEMBL. 14584957
IC50 (binding) = 84 nM Inhibitory activity against Pneumocystis carinii dihydrofolate reductase (in 90 microM dihydrofolic acid) ChEMBL. 8691474
IC50 (binding) = 84 nM Inhibition of Pneumocystis carinii dihydrofolate reductase ChEMBL. 18771252
IC50 (binding) = 140 nM Inhibitory activity of the compound against recombinant ec dihydrofolate reductase(in 50 microM dihydrofolic acid) ChEMBL. 8691474
IC50 (binding) = 140 nM Inhibitory activity of the compound against recombinant ec dihydrofolate reductase(in 50 microM dihydrofolic acid) ChEMBL. 8691474
IC50 (binding) = 5700 nM Inhibitory activity of the compound against recombinant lc dihydrofolate reductase(in 50 microM dihydrofolic acid) ChEMBL. 8691474
IC50 (binding) = 5700 nM Inhibitory activity of the compound against recombinant lc dihydrofolate reductase(in 50 microM dihydrofolic acid) ChEMBL. 8691474
IC50 (binding) = 8500 nM Inhibitory activity against recombinant human dihydrofolate reductase(in 50 microM dihydrofolic acid) ChEMBL. 8691474
IC50 (binding) = 8500 nM Inhibitory activity against recombinant human dihydrofolate reductase(in 50 microM dihydrofolic acid) ChEMBL. 8691474
IC50 (binding) = 0.0063 uM Inhibition of Toxoplasma gondii dihydrofolate reductase ChEMBL. 15743188
IC50 (binding) = 0.0063 uM Inhibition of Toxoplasma gondii dihydrofolate reductase ChEMBL. 15743188
IC50 (binding) = 0.028 uM Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDHFR) ChEMBL. 9719595
IC50 (binding) = 0.028 uM Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii ChEMBL. 12699390
IC50 (binding) = 0.028 uM Inhibitory activity against Dihydrofolate reductase from Toxoplasma gondii (tgDHFR) ChEMBL. 9719595
IC50 (binding) = 0.028 uM Inhibitory activity against Dihydrohydrofolate reductase(DHFR) of Toxoplasma gondii ChEMBL. 12699390
IC50 (binding) = 0.057 uM Inhibition of rat liver dihydrofolate reductase ChEMBL. 15743188
IC50 (binding) = 0.057 uM Inhibition of rat liver dihydrofolate reductase ChEMBL. 15743188
IC50 (binding) = 0.084 uM Inhibition of Pneumocystis carinii dihydrofolate reductase ChEMBL. 15743188
IC50 (binding) = 0.084 uM Inhibition of Pneumocystis carinii dihydrofolate reductase ChEMBL. 15743188
IC50 (binding) = 8.5 uM Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR) ChEMBL. 9719595
IC50 (binding) = 8.5 uM Inhibitory activity against Dihydrofolate reductase from recombinant human (hDHFR) ChEMBL. 9719595
Log IC50 (binding) = 7.0757 Inhibition of Pneumocystis carinii dihydrofolate reductase ChEMBL. 15743188
Log IC50 (binding) = 7.2441 Inhibition of rat liver dihydrofolate reductase ChEMBL. 15743188
Log IC50 (binding) = 8.2007 Inhibition of Toxoplasma gondii dihydrofolate reductase ChEMBL. 15743188
logP (ADMET) = 1.87 Partition coefficient (logP) ChEMBL. 9719595
Ratio (binding) = 0.7 Ratio of inhibitory activity against dihydrofolate reductase of rat liver to pneumocystis carinii ChEMBL. 14584957
Ratio (binding) = 9 Ratio of inhibitory activity against dihydrofolate reductase of rat liver to toxoplasma gondii ChEMBL. 14584957
Selectivity index (binding) = 304 Selective index for Dihydrofolate reductase was determined by IC50(rat liver) / IC50(T. gondii) ChEMBL. 12699390
Selectivity ratio (binding) = 0.7 Selectivity ratio is defined as IC50 rlDHFR/IC50 pcDHFR ChEMBL. 8691474
Selectivity ratio (binding) = 1.5 Selectivity ratio is defined as IC50 human DHFR/IC50 lcDHFR ChEMBL. 8691474
Selectivity ratio (binding) = 9 Selectivity ratio is defined as IC50 rlDHFR/IC50 tgDHFR ChEMBL. 8691474
Selectivity ratio (binding) = 60.7 Selectivity ratio is defined as IC50 human DHFR/IC50 ecDHFR ChEMBL. 8691474
Selectivity ratio (binding) = 304 Selectivity ratio is defined as IC50 human DHFR/IC50 tgDHFR ChEMBL. 8691474
Selectivity ratio (binding) = 304 Selectivity ratio is defined as IC50 human DHFR/IC50 sfDHFR ChEMBL. 8691474

Phenotypes

Whole-cell/tissue/organism interactions

We have no records of whole-cell/tissue assays done with this compound What does this mean?

Many chemical entities in TDR Targets come from high-throughput screenings with whole cells or tissue samples, and not all assayed compounds have been tested against a single a single target protein, probably because they get ruled out during screening process. Even if these compounds may have not been of interest in the original screening, they may come as interesting leads for other screening assays. Furthermore, we may be able to propose drug-target associations using chemical similarities and network patterns.

Annotated phenotypes:

We have no manually annotated phenotypes for this drug. What does this mean? / Care to help?
In TDR Targets, information about phenotypes that are caused by drugs, or by genetic manipulation of cells (e.g. gene knockouts or knockdowns) is manually curated from the literature. These descriptions help to describe the potential of the target for drug development. If no information is available for this gene or if the information is incomplete, this may mean that i) the papers containing this information either appeared after the curation effort for this organism was carried out or they were inadvertently missed by curators; or that ii) the curation effort for this organism has not yet started.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

6 literature references were collected for this gene.

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