Detailed information for compound 1236579

Basic information

Technical information
  • TDR Targets ID: 1236579
  • Name: 2-[(1S,2R)-2-[(R)-[di(phenyl)phosphorylamino] -phenylmethyl]-2-methylcyclopropyl]ethanol
  • MW: 405.469 | Formula: C25H28NO2P
  • H donors: 2 H acceptors: 2 LogP: 4.5 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC[C@@H]1C[C@@]1(C)[C@H](c1ccccc1)NP(=O)(c1ccccc1)c1ccccc1
  • InChi: 1S/C25H28NO2P/c1-25(19-21(25)17-18-27)24(20-11-5-2-6-12-20)26-29(28,22-13-7-3-8-14-22)23-15-9-4-10-16-23/h2-16,21,24,27H,17-19H2,1H3,(H,26,28)/t21-,24+,25-/m1/s1
  • InChiKey: JWVBPTAJRFOORT-IEZKXTBUSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(1S,2R)-2-[(R)-[di(phenyl)phosphorylamino]-phenyl-methyl]-2-methyl-cyclopropyl]ethanol
  • CMLD4_000241
  • UPCMLD00WCRS-6-034
  • NCGC00092037-01
  • SDCCGMLS-0091580.P001
  • MLS000563653
  • SMR000388915

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Escherichia coli penicillin-binding protein Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens APEX nuclease (multifunctional DNA repair enzyme) 1 Starlite/ChEMBL No references
Homo sapiens thyroid stimulating hormone receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Trypanosoma cruzi apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Wolbachia endosymbiont of Brugia malayi exonuclease III Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans closely related to C.maltosa N-alkane-inducible cytochrome P-450, alkane hydroxylating monooxygenase CYP52A3-b aka P450Alk1A (BA Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Giardia lamblia Endonuclease/Exonuclease/phosphatase Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Toxoplasma gondii exonuclease III APE Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum DNA-(apurinic or apyrimidinic site) lyase 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Loa Loa (eye worm) follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Neospora caninum hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Entamoeba histolytica exodeoxyribonuclease III, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania donovani apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium parvum conserved hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma congolense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium knowlesi AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania mexicana apurinic/apyrimidinic endonuclease-redox protein,AP-endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10771 AP endonuclease 1, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania braziliensis apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma congolense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) CYP4Cod1 Get druggable targets OG5_126554 All targets in OG5_126554
Plasmodium berghei AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi follicle stimulating hormone receptor Get druggable targets OG5_130089 All targets in OG5_130089
Leishmania infantum apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to S. cerevisiae APN2 (YBL019W) DNA repair apurinic/apyrimidinic endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi exodeoxyribonuclease III family protein Get druggable targets OG5_126768 All targets in OG5_126768
Theileria parva hypothetical protein Get druggable targets OG5_126768 All targets in OG5_126768
Schistosoma japonicum ko:K10772 AP endonuclease 2, putative Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Cryptosporidium hominis dna-(apurinic or apyrimidinic site) lyase Get druggable targets OG5_126768 All targets in OG5_126768
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) Get druggable targets OG5_126768 All targets in OG5_126768
Trichomonas vaginalis ap endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni ap endonuclease Get druggable targets OG5_126768 All targets in OG5_126768
Treponema pallidum exodeoxyribonuclease (exoA) Get druggable targets OG5_126768 All targets in OG5_126768
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase Get druggable targets OG5_126768 All targets in OG5_126768
Trypanosoma brucei gambiense apurinic/apyrimidinic endonuclease, putative Get druggable targets OG5_126768 All targets in OG5_126768
Leishmania major apurinic/apyrimidinic endonuclease-redox protein Get druggable targets OG5_126768 All targets in OG5_126768
Plasmodium yoelii putative AP endonuclease-related Get druggable targets OG5_126768 All targets in OG5_126768
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Mycobacterium tuberculosis Possible penicillin-binding protein Get druggable targets OG5_149948 All targets in OG5_149948
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0063 0.121 0.1835
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0041 0.0654 0.5163
Entamoeba histolytica malate dehydrogenase, putative 0.0041 0.0654 0.5163
Trypanosoma brucei malate dehydrogenase-related 0.0017 0.0061 0.0502
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.121 1
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0023 0.0198 0.0138
Giardia lamblia Malate dehydrogenase 0.0041 0.0654 0.452
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0017 0.0061 0.0502
Loa Loa (eye worm) hypothetical protein 0.0043 0.0713 0.1081
Brugia malayi Kringle domain containing protein 0.0023 0.0198 0.0301
Loa Loa (eye worm) hypothetical protein 0.0043 0.0713 0.1081
Brugia malayi beta-lactamase family protein 0.0043 0.0713 0.1081
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0043 0.0713 0.0968
Loa Loa (eye worm) beta-lactamase 0.0043 0.0713 0.1081
Brugia malayi beta-lactamase 0.0043 0.0713 0.1081
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.121 1
Loa Loa (eye worm) hypothetical protein 0.0043 0.0713 0.1081
Echinococcus granulosus aldo keto reductase family 1, member B4 0.0018 0.0088 0.0235
Toxoplasma gondii aldo-keto reductase 0.0018 0.0088 0.0027
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.121 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0713 0.5672
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0041 0.0654 0.5163
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0713 0.5672
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0196 0.0136
Loa Loa (eye worm) oxidoreductase 0.0063 0.121 0.1835
Trypanosoma cruzi hypothetical protein, conserved 0.0023 0.0198 0.1639
Onchocerca volvulus 0.0043 0.0713 0.5568
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.121 1
Echinococcus granulosus aldo keto reductase 0.0063 0.121 1
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0023 0.0196 0.0136
Leishmania major glycosomal malate dehydrogenase 0.0017 0.0061 0.0502
Mycobacterium tuberculosis Conserved protein 0.0043 0.0713 0.0968
Echinococcus granulosus aldo keto reductase 0.0063 0.121 1
Trichomonas vaginalis alcohol dehydrogenase, putative 0.0018 0.0088 0.0235
Mycobacterium leprae PROBABLE MALATE DEHYDROGENASE MDH 0.0041 0.0654 0.0571
Brugia malayi exodeoxyribonuclease III family protein 0.0023 0.0196 0.0297
Onchocerca volvulus 0.0063 0.121 1
Trypanosoma brucei glycosomal malate dehydrogenase 0.0017 0.0061 0.0502
Trichomonas vaginalis malate dehydrogenase, putative 0.0041 0.0654 0.5163
Toxoplasma gondii aldo/keto reductase family oxidoreductase 0.0018 0.0088 0.0027
Echinococcus multilocularis aldo keto reductase 0.0063 0.121 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0041 0.0654 0.5163
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0063 0.121 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.121 1
Onchocerca volvulus 0.0063 0.121 1
Mycobacterium ulcerans 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0416 1 1
Brugia malayi glutamate-cysteine ligase modifier subunit 0.0018 0.0088 0.0133
Trypanosoma cruzi aldo/keto reductase, putative 0.0063 0.121 1
Mycobacterium tuberculosis Probable hydrolase 0.0043 0.0713 0.0968
Echinococcus granulosus voltage gated potassium channel subunit 0.0018 0.0088 0.0235
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0023 0.0196 0.1617
Onchocerca volvulus 0.0043 0.0713 0.5568
Leishmania major aldo-keto reductase-like protein 0.0063 0.121 1
Echinococcus multilocularis aldo keto reductase 0.0063 0.121 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.121 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0713 0.5672
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0023 0.0196 0.0167
Entamoeba histolytica alcohol dehydrogenase, putative 0.0018 0.0088 0.0235
Schistosoma mansoni ap endonuclease 0.0023 0.0196 0.1173
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.121 1
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0043 0.0713 0.1081
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0063 0.121 0.1835
Wolbachia endosymbiont of Brugia malayi 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0416 1 1
Leishmania major prostaglandin f2-alpha synthase/D-arabinose dehydrogenase 0.0063 0.121 1
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0713 0.5672
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.121 1
Echinococcus granulosus aldo keto reductase 0.0063 0.121 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.121 1
Onchocerca volvulus 0.0063 0.121 1
Trypanosoma brucei aldo-keto reductase, putative 0.0063 0.121 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.121 1
Loa Loa (eye worm) oxidoreductase 0.0063 0.121 0.1835
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.121 1
Brugia malayi Malate dehydrogenase, cytoplasmic 0.0041 0.0654 0.0992
Echinococcus granulosus cytosolic malate dehydrogenase 0.0041 0.0654 0.5163
Trichomonas vaginalis malate dehydrogenase, putative 0.0041 0.0654 0.5163
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0043 0.0713 0.0713
Schistosoma mansoni malate dehydrogenase 0.0041 0.0654 0.5163
Trypanosoma brucei hypothetical protein, conserved 0.0043 0.0713 0.589
Echinococcus multilocularis aldehyde reductase 0.0045 0.0752 0.6018
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0023 0.0196 0.0136
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0196 0.1173
Onchocerca volvulus 0.0063 0.121 1
Leishmania major aldo/keto reductase, putative,aldo/keto reductase family-like protein 0.0018 0.0088 0.0726
Trichomonas vaginalis penicillin-binding protein, putative 0.0043 0.0713 0.5672
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.121 1
Mycobacterium tuberculosis Probable 1-deoxy-D-xylulose 5-phosphate reductoisomerase Dxr (DXP reductoisomerase) (1-deoxyxylulose-5-phosphate reductoisomeras 0.01 0.2124 0.3153
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.121 1
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0063 0.121 1
Mycobacterium ulcerans esterase/lipase LipP 0.0043 0.0713 0.0713
Entamoeba histolytica aldose reductase, putative 0.0063 0.121 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0041 0.0654 0.5163
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.121 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.121 1
Toxoplasma gondii ABC1 family protein 0.0043 0.0713 0.0656
Echinococcus granulosus cytosolic malate dehydrogenase 0.0041 0.0654 0.5163
Mycobacterium ulcerans beta-lactamase 0.0043 0.0713 0.0713
Toxoplasma gondii 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0416 1 1
Trichomonas vaginalis ap endonuclease, putative 0.0023 0.0196 0.1173
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.121 1
Leishmania major hypothetical protein, conserved 0.0043 0.0713 0.589
Giardia lamblia Aldose reductase 0.0063 0.121 1
Echinococcus granulosus hypothetical protein 0.0063 0.121 1
Trichomonas vaginalis aldo/keto reductase, putative 0.0063 0.121 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.121 1
Trypanosoma cruzi malate dehydrogenase, putative 0.0017 0.0061 0.0502
Echinococcus multilocularis voltage gated potassium channel subunit 0.0018 0.0088 0.0235
Plasmodium falciparum cysteine repeat modular protein 1 0.0023 0.0198 0.0138
Trichomonas vaginalis aldo-keto reductase, putative 0.0018 0.0088 0.0235
Mycobacterium leprae PROBABLE 1-DEOXY-D-XYLULOSE 5-PHOSPHATE REDUCTOISOMERASE DXR (DXP REDUCTOISOMERASE) (1-DEOXYXYLULOSE-5-PHOSPHATE REDUCTOISOMERAS 0.0416 1 1
Leishmania major prostaglandin f synthase, putative 0.0063 0.121 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0041 0.0654 0.5163
Echinococcus granulosus tissue type plasminogen activator 0.0023 0.0198 0.1197
Loa Loa (eye worm) hypothetical protein 0.0043 0.0713 0.1081
Plasmodium falciparum aldo-keto reductase, putative 0.0018 0.0088 0.0027
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0023 0.0196 0.1173
Trypanosoma cruzi aldo-keto reductase 0.0063 0.121 1
Mycobacterium ulcerans hypothetical protein 0.0018 0.0088 0.0088
Mycobacterium leprae Conserved hypothetical protein 0.0045 0.0752 0.0671
Entamoeba histolytica malate dehydrogenase,cytoplasmic, putative 0.0041 0.0654 0.5163
Schistosoma mansoni malate dehydrogenase 0.0041 0.0654 0.5163
Schistosoma mansoni pol-related 0.0063 0.121 1
Brugia malayi beta-lactamase family protein 0.0043 0.0713 0.1081
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.121 1
Loa Loa (eye worm) oxidoreductase 0.0063 0.121 0.1835
Echinococcus multilocularis tissue type plasminogen activator 0.0023 0.0198 0.1197
Brugia malayi follicle stimulating hormone receptor 0.028 0.6594 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0041 0.0654 0.5163
Trichomonas vaginalis aldo/keto reductase, putative 0.0063 0.121 1
Leishmania major aldehyde reductase, putative,oxidoreductase, putative 0.0063 0.121 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0018 0.0088 0.0235
Loa Loa (eye worm) hypothetical protein 0.0023 0.0198 0.0301
Mycobacterium leprae PROBABLE OXIDOREDUCTASE 0.0063 0.121 0.1132
Onchocerca volvulus 0.0043 0.0713 0.5568
Mycobacterium leprae Probable lipase LipE 0.0043 0.0713 0.063
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0041 0.0654 0.5163
Onchocerca volvulus 0.0023 0.0198 0.0985
Trypanosoma brucei prostaglandin f synthase 0.0063 0.121 1
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0023 0.0196 0.1173
Trichomonas vaginalis esterase, putative 0.0043 0.0713 0.5672
Trypanosoma cruzi mitochondrial malate dehydrogenase, putative 0.0017 0.0061 0.0502
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0023 0.0196 0.1617
Mycobacterium tuberculosis Probable lipase LipE 0.0043 0.0713 0.0968
Loa Loa (eye worm) hypothetical protein 0.0063 0.121 0.1835
Loa Loa (eye worm) oxidoreductase 0.0063 0.121 0.1835
Trypanosoma cruzi aldo/keto reductase, putative 0.0018 0.0088 0.0726
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0043 0.0713 0.0968
Loa Loa (eye worm) hypothetical protein 0.0017 0.0061 0.0092
Mycobacterium ulcerans lipase LipD 0.0043 0.0713 0.0713
Giardia lamblia Aldose reductase 0.0063 0.121 1
Echinococcus multilocularis cytosolic malate dehydrogenase 0.0041 0.0654 0.5163
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0023 0.0196 0.0297
Entamoeba histolytica aldose reductase, putative 0.0063 0.121 1
Mycobacterium ulcerans malate dehydrogenase 0.0041 0.0654 0.0654
Trypanosoma cruzi glycosomal malate dehydrogenase, putative 0.0017 0.0061 0.0502
Plasmodium vivax aldehyde reductase, putative 0.0018 0.0088 0.0027
Leishmania major malate dehydrogenase, putative 0.0017 0.0061 0.0502
Echinococcus multilocularis beta LACTamase domain containing family member 0.0043 0.0713 0.5672
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0043 0.0713 0.0968
Loa Loa (eye worm) hypothetical protein 0.0043 0.0713 0.1081
Loa Loa (eye worm) hypothetical protein 0.0043 0.0713 0.1081
Mycobacterium ulcerans oxidoreductase 0.0063 0.121 0.121
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.121 1
Leishmania major malate dehydrogenase 0.0017 0.0061 0.0502
Mycobacterium tuberculosis Conserved protein 0.0043 0.0713 0.0968
Trichomonas vaginalis aldo-keto reductase, putative 0.0018 0.0088 0.0235
Plasmodium falciparum aldehyde reductase, putative 0.0018 0.0088 0.0027
Treponema pallidum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0416 1 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.121 1
Plasmodium falciparum 1-deoxy-D-xylulose 5-phosphate reductoisomerase 0.0416 1 1
Toxoplasma gondii oxidoreductase, aldo/keto reductase family protein 0.0018 0.0088 0.0027
Plasmodium vivax hypothetical protein, conserved 0.0043 0.0713 0.0656
Onchocerca volvulus 0.0063 0.121 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0713 0.589
Mycobacterium tuberculosis Probable lipase LipD 0.0043 0.0713 0.0968
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0023 0.0196 0.1617
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0023 0.0196 0.0196
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0278 0.6547 1
Mycobacterium ulcerans hypothetical protein 0.0043 0.0713 0.0713
Trichomonas vaginalis dihydrodiol dehydrogenase, putative 0.0063 0.121 1
Plasmodium vivax 1-deoxy-D-xylulose 5-phosphate reductoisomerase, putative 0.0416 1 1
Trypanosoma brucei aldo/keto reductase, putative 0.0018 0.0088 0.0726
Leishmania major cytosolic malate dehydrogenase 0.0041 0.0654 0.5406
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0041 0.0654 0.5406
Loa Loa (eye worm) TK/ROR protein kinase 0.0023 0.0198 0.0301
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.121 1
Mycobacterium tuberculosis Probable malate dehydrogenase Mdh 0.0041 0.0654 0.0877
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.121 1
Trichomonas vaginalis D-aminoacylase, putative 0.0043 0.0713 0.5672
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0063 0.121 0.1835
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0043 0.0713 0.1081
Brugia malayi NADH-dependent xylose reductase 0.0018 0.0088 0.0133
Trichomonas vaginalis malate and lactate dehydrogenase, putative 0.0041 0.0654 0.5163
Loa Loa (eye worm) glutamate-cysteine ligase modifier subunit 0.0018 0.0088 0.0133
Trichomonas vaginalis conserved hypothetical protein 0.0018 0.0088 0.0235
Trichomonas vaginalis aldo/keto reductase, putative 0.0063 0.121 1
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0023 0.0196 0.1617
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0043 0.0713 0.5672
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.121 1
Brugia malayi Protein kinase domain containing protein 0.0023 0.0198 0.0301
Entamoeba histolytica alcohol dehydrogenase, putative 0.0018 0.0088 0.0235
Toxoplasma gondii kringle domain-containing protein 0.0023 0.0198 0.0138
Schistosoma mansoni ap endonuclease 0.0023 0.0196 0.1173
Trichomonas vaginalis malate dehydrogenase, putative 0.0041 0.0654 0.5163
Brugia malayi oxidoreductase, aldo/keto reductase family protein 0.0063 0.121 0.1835
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.121 1
Mycobacterium tuberculosis Probable oxidoreductase 0.0063 0.121 0.1738
Loa Loa (eye worm) malate dehydrogenase 0.0041 0.0654 0.0992
Entamoeba histolytica aldose reductase, putative 0.0063 0.121 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.121 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.028 0.6594 1
Echinococcus granulosus aldo keto reductase family 1 member B4 0.0063 0.121 1
Mycobacterium tuberculosis Probable esterase LipL 0.0043 0.0713 0.0968
Trypanosoma brucei cytosolic malate dehydrogenase 0.0041 0.0654 0.5406
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.121 1
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0023 0.0196 0.1173
Schistosoma mansoni aldo-keto reductase 0.0063 0.121 1
Trypanosoma cruzi hypothetical protein, conserved 0.0043 0.0713 0.589
Mycobacterium leprae conserved hypothetical protein 0.0043 0.0713 0.063
Schistosoma mansoni aldo-keto reductase 0.0063 0.121 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0041 0.0654 0.5163
Trichomonas vaginalis malate dehydrogenase, putative 0.0041 0.0654 0.5163
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.121 1
Schistosoma mansoni hypothetical protein 0.0023 0.0198 0.1197
Brugia malayi lactate dehydrogenase. 0.0017 0.0061 0.0092
Leishmania major hypothetical protein, conserved 0.0023 0.0198 0.1639
Echinococcus multilocularis aldo keto reductase 0.0063 0.121 1
Schistosoma mansoni potassium channel beta 0.0018 0.0088 0.0235
Leishmania major mitochondrial malate dehydrogenase 0.0017 0.0061 0.0502
Loa Loa (eye worm) malate dehydrogenase 0.0017 0.0061 0.0092
Trichomonas vaginalis malate dehydrogenase, putative 0.0041 0.0654 0.5163
Echinococcus granulosus aldehyde reductase 0.0045 0.0752 0.6018
Toxoplasma gondii aldose reductase, putative 0.0063 0.121 0.1156
Onchocerca volvulus 0.0063 0.121 1
Brugia malayi Probable malate dehydrogenase, mitochondrial precursor 0.0017 0.0061 0.0092
Echinococcus multilocularis aldo keto reductase 0.0063 0.121 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.121 1
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.121 1
Trichomonas vaginalis aldo-keto reductase, putative 0.0063 0.121 1
Echinococcus granulosus beta LACTamase domain containing family member 0.0043 0.0713 0.5672
Trypanosoma brucei mitochondrial malate dehydrogenase 0.0017 0.0061 0.0502
Loa Loa (eye worm) oxidoreductase 0.0063 0.121 0.1835
Trichomonas vaginalis malate dehydrogenase, putative 0.0041 0.0654 0.5163
Plasmodium vivax oxidoreductase, aldo/keto reductase domain containing protein 0.0018 0.0088 0.0027
Leishmania major malate dehydrogenase, putative 0.0017 0.0061 0.0502
Mycobacterium tuberculosis Conserved protein 0.0043 0.0713 0.0968
Toxoplasma gondii exonuclease III APE 0.0023 0.0196 0.0136
Trichomonas vaginalis malate dehydrogenase, putative 0.0032 0.0433 0.3242
Echinococcus multilocularis aldo keto reductase family 1, member B4 0.0063 0.121 1
Trichomonas vaginalis malate dehydrogenase, putative 0.0041 0.0654 0.5163
Trypanosoma cruzi cytosolic malate dehydrogenase, putative 0.0041 0.0654 0.5406
Trypanosoma cruzi malate dehydrogenase, putative 0.0017 0.0061 0.0502

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 0.631 um PUBCHEM_BIOASSAY: qHTS Inhibitors of AmpC Beta-Lactamase (assay with detergent). (Class of assay: confirmatory) [Related pubchem assays: 1002 (Confirmation Concentration-Response Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent)), 585 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay without detergent) - a screen old NIH MLSMR collection), 584 (Promiscuous and Specific Inhibitors of AmpC Beta-Lactamase (assay with detergent) - a screen of the old NIH MLSMR collection), 1003 (Confirmation Cuvette-Based Assay for Inhibitors of AmpC Beta-Lactamase (assay with detergent))] ChEMBL. No reference
Potency (functional) 7.0795 uM PubChem BioAssay. qHTS Assay for Inhibitors of the Human Apurinic/apyrimidinic Endonuclease 1 (APE1). (Class of assay: confirmatory) ChEMBL. No reference
Potency (ADMET) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Activators of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (ADMET) = 7.9433 um PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors and Substrates of Cytochrome P450 3A4. (Class of assay: confirmatory) [Related pubchem assays: 410 ] ChEMBL. No reference
Potency (functional) 14.7157 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 96 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488745, AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 15.8489 um PUBCHEM_BIOASSAY: qHTS Assay for Agonists of the Thyroid Stimulating Hormone Receptor: Activators of Intracellular cAMP Concentrations in Parental HEK 293. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 31.6228 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 31.6228 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (without detergent). (Class of assay: confirmatory) [Related pubchem assays: 2158 (Confirmation qHTS Assay for Inhibitors of Cruzain), 2249 (Probe Development Summary of Promiscuous Inhibitors (Artifacts) of Cruzain), 2161 (qHTS Assay for Inhibitors of Papain: Counterscreen for Cruzain Assay), 1478 (qHTS Assay for Promiscuous and Specific Inhibitors of Cruzain (with detergent))] ChEMBL. No reference
Potency (functional) 39.8107 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of TGF-b. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID588856, AID588860] ChEMBL. No reference

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Plasmodium falciparum ChEMBL23

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

No literature references available for this target.

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