Detailed information for compound 20402

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 444.454 | Formula: C21H18F2N4O3S
  • H donors: 1 H acceptors: 2 LogP: 3.32 Rotable bonds: 6
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCC1SCC(O1)n1ccc(nc1=O)/N=C/N(c1ccc(cc1)F)c1ccc(cc1)F
  • InChi: 1S/C21H18F2N4O3S/c22-14-1-5-16(6-2-14)27(17-7-3-15(23)4-8-17)13-24-18-9-10-26(21(29)25-18)19-12-31-20(11-28)30-19/h1-10,13,19-20,28H,11-12H2/b24-13+
  • InChiKey: QYGGXGWUPOWLIV-ZMOGYAJESA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi MAP kinase sur-1 0.0114 0.0345 0.0345
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.3119 1 1
Brugia malayi hypothetical protein 0.004 0.0108 0.0108
Brugia malayi hypothetical protein 0.001 0.001 0.001
Entamoeba histolytica phosphofructokinase, putative 0.0112 0.0339 0.0329
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0018 0.0036 0.007
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0098 0.0088
Giardia lamblia Kinase, CMGC MAPK 0.0114 0.0345 0.0337
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0036 0.0036
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0542 0.1719 0.1711
Mycobacterium ulcerans lipase LipD 0.0037 0.0098 0.1815
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0076 0.0066
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0114 0.0345 0.0709
Echinococcus multilocularis musashi 0.0028 0.0068 0.0068
Loa Loa (eye worm) isocitrate dehydrogenase 0.0018 0.0036 0.0036
Brugia malayi intermediate filament protein 0.0028 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0154 0.0473 0.0473
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.3119 1 1
Trypanosoma cruzi FHA domain containing protein, putative 0.001 0.001 0.0016
Trichomonas vaginalis ribokinase, putative 0.0172 0.0532 0.0523
Entamoeba histolytica hypothetical protein 0.004 0.0108 0.0098
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.3119 1 1
Echinococcus granulosus mitogen activated protein kinase 3 0.0114 0.0345 0.0345
Leishmania major nucleoside transporter 1, putative 0.0542 0.1719 0.3556
Echinococcus granulosus muscleblind protein 0.0154 0.0473 0.0473
Schistosoma mansoni tar DNA-binding protein 0.0124 0.0377 0.0781
Loa Loa (eye worm) transcription factor SMAD2 0.0133 0.0408 0.0408
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0098 0.0088
Trypanosoma brucei adenosine transporter, putative 0.0542 0.1719 0.3556
Entamoeba histolytica Activator 1 140 kDa subunit, putative 0.001 0.001 0.000000092023
Trypanosoma cruzi adenosine kinase, putative 0.151 0.4831 1
Entamoeba histolytica hypothetical protein 0.004 0.0108 0.0098
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.003 0.0076 0.2019
Leishmania major putative PfkB family sugar kinase 0.0172 0.0532 0.1097
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0036 0.0036
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.0015 0.0027 0.1922
Plasmodium vivax 6-phosphofructokinase, putative 0.003 0.0076 0.7514
Echinococcus granulosus equilibrative nucleoside transporter 0.3119 1 1
Giardia lamblia Ribokinase 0.0172 0.0532 0.0524
Entamoeba histolytica nucleoside transporter, putative 0.0542 0.1719 0.1711
Brugia malayi topoisomerase 0.001 0.001 0.001
Brugia malayi Cytochrome P450 family protein 0.0007 0.0002 0.0002
Echinococcus multilocularis 0.0007 0.0002 0.0002
Brugia malayi Bloom's syndrome protein homolog 0.0022 0.005 0.005
Brugia malayi Isocitrate dehydrogenase 0.0018 0.0036 0.0036
Trypanosoma cruzi nucleobase transporter, putative 0.0542 0.1719 0.3556
Loa Loa (eye worm) hypothetical protein 0.0046 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0018 0.0036 0.0036
Entamoeba histolytica Hypothetical protein T24C12.3, putative 0.0172 0.0532 0.0523
Echinococcus granulosus TGF beta signal transducer SmadC 0.0009 0.0008 0.0008
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0018 0.0036 0.0036
Brugia malayi RNA recognition motif domain containing protein 0.0124 0.0377 0.0377
Brugia malayi Adenosine kinase-like 0.151 0.4831 0.4831
Echinococcus granulosus mothers against decapentaplegic 5 0.0009 0.0008 0.0008
Echinococcus granulosus cytochrome P450 2K1 0.0007 0.0002 0.0002
Schistosoma mansoni serine/threonine protein kinase 0.0114 0.0345 0.0713
Echinococcus multilocularis nibrin 0.001 0.001 0.001
Schistosoma mansoni equilibrative nucleoside transporter 0.0542 0.1719 0.3559
Echinococcus granulosus replication factor c subunit 1 0.001 0.001 0.001
Trypanosoma brucei purine nucleoside transporter 0.0542 0.1719 0.3556
Mycobacterium ulcerans hypothetical protein 0.0037 0.0098 0.1815
Leishmania major nucleoside transporter 1, putative 0.0542 0.1719 0.3556
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.2577 0.826 0.826
Schistosoma mansoni cellular tumor antigen P53 0.0051 0.0143 0.0296
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.004 0.0108 0.0108
Loa Loa (eye worm) hypothetical protein 0.0009 0.0008 0.0008
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0112 0.0339 0.4562
Onchocerca volvulus 0.0037 0.0098 0.0098
Mycobacterium tuberculosis Conserved protein 0.0037 0.0098 0.1304
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0147 0.0451 0.0451
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.0012 0.0017 0.0031
Trypanosoma brucei nucleobase/nucleoside transporter 8.1 0.0542 0.1719 0.3556
Onchocerca volvulus 0.0028 0.0068 0.0068
Trichomonas vaginalis DNA helicase recq, putative 0.0012 0.0017 0.0007
Echinococcus multilocularis smad 0.0009 0.0008 0.0008
Leishmania major inosine-guanosine transporter;with=GeneDB:LinJ36_V3.2040 0.0542 0.1719 0.3556
Loa Loa (eye worm) latrophilin receptor protein 2 0.0046 0.0129 0.0129
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.003 0.0076 0.0068
Mycobacterium ulcerans carbohydrate kinase CbhK 0.0172 0.0532 1
Brugia malayi Cytochrome P450 family protein 0.0007 0.0002 0.0002
Brugia malayi DKFZp564C0469 protein 0.001 0.001 0.001
Mycobacterium tuberculosis Possible conserved lipoprotein LpqK 0.0037 0.0098 0.1304
Brugia malayi Muscleblind-like protein 0.0154 0.0473 0.0473
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.003 0.0076 0.0066
Onchocerca volvulus 0.0037 0.0098 0.0098
Trypanosoma brucei adenosine transporter, putative 0.0542 0.1719 0.3556
Loa Loa (eye worm) hypothetical protein 0.0037 0.0098 0.0098
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.004 0.0108 0.0108
Trypanosoma brucei mitogen activated protein kinase 4, putative 0.0114 0.0345 0.0709
Leishmania major ribokinase, putative 0.0172 0.0532 0.1097
Plasmodium falciparum replication factor C subunit 1, putative 0.001 0.001 0.0237
Echinococcus granulosus bloom syndrome protein 0.0022 0.005 0.005
Echinococcus granulosus adenosine kinase 0.151 0.4831 0.4831
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0046 0.0129 0.0129
Echinococcus granulosus geminin 0.0364 0.1148 0.1148
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0076 0.0066
Trypanosoma cruzi mitogen-activated protein kinase 11, putative 0.0114 0.0345 0.0709
Brugia malayi hypothetical protein 0.3119 1 1
Entamoeba histolytica tagatose-6-phosphate kinase, putative 0.0172 0.0532 0.0523
Trypanosoma brucei protein kinase, putative 0.0114 0.0345 0.0709
Trypanosoma brucei adenosine transporter 2, putative 0.0542 0.1719 0.3556
Loa Loa (eye worm) beta-LACTamase domain containing family member 0.0037 0.0098 0.0098
Onchocerca volvulus 0.0051 0.0143 0.0143
Trichomonas vaginalis ribokinase, putative 0.0172 0.0532 0.0523
Echinococcus multilocularis geminin 0.0364 0.1148 0.1148
Brugia malayi hypothetical protein 0.0172 0.0532 0.0532
Echinococcus granulosus mitogen activated protein kinase 0.0114 0.0345 0.0345
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0542 0.1719 0.1711
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0098 0.0199
Mycobacterium ulcerans esterase/lipase LipP 0.0037 0.0098 0.1815
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0036 0.007
Trypanosoma brucei adenosine transporter 2, putative 0.0542 0.1719 0.3556
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0008 0.0008
Brugia malayi MH1 domain containing protein 0.0009 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.3119 1 1
Schistosoma mansoni DNA ligase IV 0.001 0.001 0.0021
Brugia malayi beta-lactamase family protein 0.0037 0.0098 0.0098
Trypanosoma brucei nucleobase/nucleoside transporter 8.1, putative 0.0542 0.1719 0.3556
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0076 0.0066
Trypanosoma brucei unspecified product 0.0542 0.1719 0.3556
Brugia malayi Latrophilin receptor protein 2 0.0046 0.0129 0.0129
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.3119 1 1
Loa Loa (eye worm) RNA binding protein 0.0124 0.0377 0.0377
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.001 0.0016
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0542 0.1719 0.1711
Onchocerca volvulus Putative pyridoxal kinase 0.0172 0.0532 0.0532
Toxoplasma gondii phosphofructokinase PFKII 0.003 0.0076 0.0154
Loa Loa (eye worm) hypothetical protein 0.0037 0.0098 0.0098
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0124 0.0377 0.0377
Trypanosoma cruzi ribokinase, putative 0.0172 0.0532 0.1097
Mycobacterium tuberculosis Probable esterase/lipase LipP 0.0037 0.0098 0.1304
Loa Loa (eye worm) hypothetical protein 0.0037 0.0098 0.0098
Trypanosoma cruzi hypothetical protein, conserved 0.001 0.001 0.0016
Echinococcus multilocularis mitogen activated protein kinase 3 0.0114 0.0345 0.0345
Schistosoma mansoni tar DNA-binding protein 0.0124 0.0377 0.0781
Echinococcus multilocularis muscleblind protein 0.0154 0.0473 0.0473
Loa Loa (eye worm) TAR-binding protein 0.0124 0.0377 0.0377
Schistosoma mansoni chromosome transmission fidelity factor 0.001 0.001 0.0021
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.003 0.0076 1
Echinococcus granulosus smad 0.0009 0.0008 0.0008
Schistosoma mansoni hypothetical protein 0.0007 0.0002 0.0004
Loa Loa (eye worm) hypothetical protein 0.0147 0.0451 0.0451
Trichomonas vaginalis penicillin-binding protein, putative 0.0037 0.0098 0.0088
Toxoplasma gondii isocitrate dehydrogenase 0.0018 0.0036 0.007
Toxoplasma gondii ATPase, AAA family protein 0.001 0.001 0.0016
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.3119 1 1
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0018 0.0036 0.007
Toxoplasma gondii 6-phosphofructokinase 0.003 0.0076 0.0154
Schistosoma mansoni hypothetical protein 0.0046 0.0129 0.0266
Schistosoma mansoni hypothetical protein 0.0364 0.1148 0.2377
Echinococcus granulosus equilibrative nucleoside transporter 3 0.3119 1 1
Trypanosoma brucei nucleoside transporter 1, putative 0.0542 0.1719 0.3556
Toxoplasma gondii CMGC kinase, MAPK family (ERK) MAPK-1 0.0114 0.0345 0.0709
Schistosoma mansoni DNA helicase recq1 0.0009 0.0008 0.0017
Trichomonas vaginalis phosphofructokinase, putative 0.0112 0.0339 0.0329
Onchocerca volvulus 0.0037 0.0098 0.0098
Loa Loa (eye worm) hypothetical protein 0.01 0.0302 0.0302
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0018 0.0036 0.0036
Schistosoma mansoni adenosine kinase 0.151 0.4831 1
Schistosoma mansoni lamin 0.0028 0.0068 0.0142
Wolbachia endosymbiont of Brugia malayi NAD-dependent DNA ligase, Lig 0.001 0.001 0.5
Echinococcus multilocularis GPCR, family 2 0.0046 0.0129 0.0129
Schistosoma mansoni hypothetical protein 0.0364 0.1148 0.2377
Loa Loa (eye worm) MH1 domain-containing protein 0.0009 0.0008 0.0008
Trypanosoma cruzi nucleoside transporter-like, putative 0.0542 0.1719 0.3556
Schistosoma mansoni adenosine kinase 0.151 0.4831 1
Brugia malayi TAR-binding protein 0.0124 0.0377 0.0377
Brugia malayi MH2 domain containing protein 0.0133 0.0408 0.0408
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0112 0.0339 0.0697
Mycobacterium tuberculosis Adenosine kinase 0.0172 0.0532 0.7184
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.0009 0.0008 0.0008
Loa Loa (eye worm) 6-phosphofructokinase 0.0112 0.0339 0.0339
Entamoeba histolytica ribokinase, putative 0.0172 0.0532 0.0523
Trypanosoma cruzi nucleobase transporter, putative 0.0542 0.1719 0.3556
Trichomonas vaginalis phosphofructokinase, putative 0.0112 0.0339 0.0329
Trypanosoma cruzi nucleoside transporter 1, putative 0.0542 0.1719 0.3556
Trypanosoma brucei hypothetical protein, conserved 0.0037 0.0098 0.0199
Trypanosoma cruzi nucleoside transporter-like, putative 0.0542 0.1719 0.3556
Onchocerca volvulus Ribokinase homolog 0.0172 0.0532 0.0532
Trypanosoma brucei adenosine transporter 2 0.0542 0.1719 0.3556
Trypanosoma cruzi nucleoside transporter 1, putative 0.0542 0.1719 0.3556
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0046 0.0129 0.0129
Mycobacterium leprae conserved hypothetical protein 0.0037 0.0098 0.1815
Trypanosoma brucei nucleobase/nucleoside transporter 8.1, putative 0.0542 0.1719 0.3556
Entamoeba histolytica nucleoside transporter, putative 0.0542 0.1719 0.1711
Trypanosoma brucei ribokinase, putative 0.0172 0.0532 0.1097
Loa Loa (eye worm) MH2 domain-containing protein 0.0009 0.0008 0.0008
Plasmodium vivax 6-phosphofructokinase, putative 0.003 0.0076 0.7514
Leishmania major adenosine kinase-like protein 0.0172 0.0532 0.1097
Leishmania major adenosine kinase-like protein 0.0172 0.0532 0.1097
Trypanosoma brucei BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.001 0.0016
Schistosoma mansoni hypothetical protein 0.0046 0.0129 0.0266
Loa Loa (eye worm) hypothetical protein 0.0013 0.0021 0.0021
Trichomonas vaginalis ribokinase, putative 0.0172 0.0532 0.0523
Echinococcus multilocularis beta LACTamase domain containing family member 0.0037 0.0098 0.0098
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0031 0.0031
Mycobacterium tuberculosis Probable esterase LipL 0.0037 0.0098 0.1304
Leishmania major nucleobase transporter 0.0542 0.1719 0.3556
Leishmania major cytochrome p450-like protein 0.0016 0.0031 0.006
Trichomonas vaginalis 6-phosphofructokinase, putative 0.003 0.0076 0.0066
Loa Loa (eye worm) beta-lactamase 0.0037 0.0098 0.0098
Trypanosoma brucei nucleoside transporter 1, putative 0.0542 0.1719 0.3556
Brugia malayi beta-lactamase 0.0037 0.0098 0.0098
Loa Loa (eye worm) CYP4Cod1 0.0016 0.0031 0.0031
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0046 0.0129 0.0129
Schistosoma mansoni 6-phosphofructokinase 0.0112 0.0339 0.0701
Onchocerca volvulus 0.1338 0.4278 0.4278
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0098 0.0204
Echinococcus multilocularis lamin 0.0028 0.0068 0.0068
Entamoeba histolytica phosphofructokinase, putative 0.0112 0.0339 0.0329
Echinococcus granulosus ATP dependent DNA helicase Q5 0.0009 0.0008 0.0008
Schistosoma mansoni hypothetical protein 0.0046 0.0129 0.0266
Onchocerca volvulus 0.0172 0.0532 0.0532
Loa Loa (eye worm) hypothetical protein 0.0154 0.0473 0.0473
Toxoplasma gondii phosphofructokinase domain-containing protein 0.003 0.0076 0.0154
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0098 0.0088
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0112 0.0339 0.635
Brugia malayi ATP dependent DNA ligase C terminal region family protein 0.001 0.001 0.001
Brugia malayi hypothetical protein 0.0542 0.1719 0.1719
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.0012 0.0017 0.0031
Brugia malayi Ribokinase 0.0172 0.0532 0.0532
Schistosoma mansoni smad1 5 8 and 0.0009 0.0008 0.0018
Trichomonas vaginalis conserved hypothetical protein 0.0172 0.0532 0.0523
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0542 0.1719 0.1711
Trypanosoma brucei unspecified product 0.0542 0.1719 0.3556
Onchocerca volvulus Equilibrative nucleoside transporter, putative homolog 0.3119 1 1
Trypanosoma cruzi nucleobase transporter, putative 0.0542 0.1719 0.3556
Plasmodium vivax isocitrate dehydrogenase [NADP], mitochondrial, putative 0.0018 0.0036 0.2946
Echinococcus granulosus pseudouridine metabolizing bifunctional protein 0.0172 0.0532 0.0532
Trypanosoma cruzi mitogen activated protein kinase 4, putative 0.0114 0.0345 0.0709
Trichomonas vaginalis CMGC family protein kinase 0.0114 0.0345 0.0335
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0015 0.0027 0.0027
Echinococcus granulosus beta LACTamase domain containing family member 0.0037 0.0098 0.0098
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0046 0.0129 0.0129
Entamoeba histolytica hypothetical protein 0.004 0.0108 0.0098
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0018 0.0036 0.0075
Loa Loa (eye worm) hypothetical protein 0.0172 0.0532 0.0532
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0008 0.0013
Loa Loa (eye worm) hypothetical protein 0.001 0.001 0.001
Schistosoma mansoni tar DNA-binding protein 0.0124 0.0377 0.0781
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0036 0.007
Schistosoma mansoni TGF-beta signal transducer Smad2 0.0009 0.0008 0.0018
Brugia malayi Cytochrome P450 family protein 0.0016 0.0031 0.0031
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0036 0.007
Loa Loa (eye worm) hypothetical protein 0.3119 1 1
Brugia malayi cytoplasmic intermediate filament protein 0.0015 0.0027 0.0027
Echinococcus granulosus nibrin 0.001 0.001 0.001
Trichomonas vaginalis esterase, putative 0.0037 0.0098 0.0088
Loa Loa (eye worm) hypothetical protein 0.0542 0.1719 0.1719
Brugia malayi MH1 domain containing protein 0.0009 0.0008 0.0008
Echinococcus multilocularis bloom syndrome protein 0.0022 0.005 0.005
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.0012 0.0017 0.0031
Mycobacterium tuberculosis Probable lipase LipD 0.0037 0.0098 0.1304
Echinococcus multilocularis TGF beta signal transducer SmadC 0.0009 0.0008 0.0008
Brugia malayi 6-phosphofructokinase 0.0112 0.0339 0.0339
Trypanosoma cruzi hypothetical protein, conserved 0.0037 0.0098 0.0199
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0028 0.0068 0.0068
Echinococcus multilocularis 6 phosphofructokinase 0.0112 0.0339 0.0339
Schistosoma mansoni family S12 unassigned peptidase (S12 family) 0.0037 0.0098 0.0204
Mycobacterium tuberculosis Probable lipase LipE 0.0037 0.0098 0.1304
Loa Loa (eye worm) phosphofructokinase 0.0112 0.0339 0.0339
Trichomonas vaginalis D-aminoacylase, putative 0.0037 0.0098 0.0088
Trypanosoma brucei nucleobase/nucleoside transporter 8.1, putative 0.0542 0.1719 0.3556
Onchocerca volvulus 0.0028 0.0068 0.0068
Brugia malayi beta-lactamase family protein 0.0037 0.0098 0.0098
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0076 0.0066
Loa Loa (eye worm) hypothetical protein 0.001 0.001 0.001
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0019 0.0041 0.4834
Trypanosoma brucei adenosine transporter 2, putative 0.0542 0.1719 0.3556
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0147 0.0451 0.0451
Mycobacterium tuberculosis Ribokinase RbsK 0.0172 0.0532 0.7184
Echinococcus multilocularis mothers against decapentaplegic 5 0.0009 0.0008 0.0008
Toxoplasma gondii nucleoside transporter protein 0.0542 0.1719 0.3556
Echinococcus granulosus ATP dependent DNA helicase Q1 0.0009 0.0008 0.0008
Mycobacterium ulcerans 6-phosphofructokinase 0.0112 0.0339 0.635
Brugia malayi Intermediate filament tail domain containing protein 0.0028 0.0068 0.0068
Brugia malayi hypothetical protein 0.001 0.001 0.001
Echinococcus granulosus ribokinase 0.0172 0.0532 0.0532
Echinococcus multilocularis ribokinase 0.0172 0.0532 0.0532
Trichomonas vaginalis equilibrative nucleoside transporter, putative 0.0542 0.1719 0.1711
Schistosoma mansoni hypothetical protein 0.004 0.0108 0.0223
Echinococcus multilocularis muscleblind protein 1 0.0154 0.0473 0.0473
Brugia malayi STAT protein, DNA binding domain containing protein 0.0147 0.0452 0.0452
Trypanosoma cruzi cytochrome P450, putative 0.0016 0.0031 0.006
Entamoeba histolytica nucleoside transporter, putative 0.3119 1 1
Trichomonas vaginalis CMGC family protein kinase 0.0114 0.0345 0.0335
Echinococcus granulosus intermediate filament protein 0.0028 0.0068 0.0068
Loa Loa (eye worm) hypothetical protein 0.0009 0.0008 0.0008
Schistosoma mansoni smad1 5 8 and 0.0009 0.0008 0.0018
Schistosoma mansoni topbp1 0.001 0.001 0.0021
Schistosoma mansoni smad 0.0009 0.0008 0.0018
Trichomonas vaginalis phosphofructokinase, putative 0.0112 0.0339 0.0329
Trichomonas vaginalis phosphofructokinase, putative 0.0112 0.0339 0.0329
Plasmodium vivax hypothetical protein, conserved 0.0037 0.0098 1
Loa Loa (eye worm) hypothetical protein 0.001 0.001 0.001
Mycobacterium ulcerans NAD-dependent DNA ligase LigA 0.001 0.001 0.0148
Entamoeba histolytica phosphofructokinase, putative 0.0112 0.0339 0.0329
Echinococcus multilocularis mitogen activated protein kinase 0.0114 0.0345 0.0345
Trypanosoma cruzi adenosine kinase, putative 0.0172 0.0532 0.1097
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0076 0.0066
Brugia malayi RNA binding protein 0.0124 0.0377 0.0377
Trichomonas vaginalis CMGC family protein kinase 0.0114 0.0345 0.0335
Loa Loa (eye worm) RecQ helicase 0.0022 0.005 0.005
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.0009 0.0008 0.0008
Schistosoma mansoni hypothetical protein 0.01 0.0302 0.0625
Trypanosoma brucei purine nucleoside transporter 0.0542 0.1719 0.3556
Echinococcus granulosus Smad4 0.0009 0.0008 0.0008
Echinococcus multilocularis tumor protein p63 0.0348 0.1097 0.1097
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0015 0.0026 0.005
Plasmodium falciparum isocitrate dehydrogenase [NADP], mitochondrial 0.0018 0.0036 0.4065
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.0022 0.0022
Trypanosoma cruzi BRCA1 C Terminus (BRCT) domain containing protein, putative 0.001 0.001 0.0016
Brugia malayi Calcitonin receptor-like protein seb-1 0.0147 0.0451 0.0451
Schistosoma mansoni tar DNA-binding protein 0.0124 0.0377 0.0781
Schistosoma mansoni topbp1 0.001 0.001 0.0021
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.001 0.000000092023
Schistosoma mansoni tar DNA-binding protein 0.0124 0.0377 0.0781
Loa Loa (eye worm) cytochrome P450 family protein 0.0016 0.0031 0.0031
Mycobacterium tuberculosis Conserved protein 0.0037 0.0098 0.1304
Brugia malayi Smad1 0.0009 0.0008 0.0008
Echinococcus granulosus GPCR family 2 0.0046 0.0129 0.0129
Loa Loa (eye worm) hypothetical protein 0.0013 0.0021 0.0021
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0018 0.0036 0.0459
Trypanosoma cruzi adenosine kinase, putative 0.151 0.4831 1
Trichomonas vaginalis DNA helicase recq, putative 0.0022 0.005 0.004
Trichomonas vaginalis replication factor C large subunit, putative 0.001 0.001 0.000000092023
Trichomonas vaginalis phosphofructokinase, putative 0.003 0.0076 0.0066
Giardia lamblia Replication factor C, subunit 1 0.001 0.001 0.0002
Toxoplasma gondii nucleoside transporter protein 0.0542 0.1719 0.3556
Trypanosoma brucei adenosine transporter 2 0.0542 0.1719 0.3556
Loa Loa (eye worm) hypothetical protein 0.0172 0.0532 0.0532
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0008 0.0008
Loa Loa (eye worm) hypothetical protein 0.001 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.3119 1 1
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0233 0.0727 0.0727
Onchocerca volvulus 0.001 0.001 0.001
Trypanosoma brucei adenosine kinase, putative 0.151 0.4831 1
Mycobacterium ulcerans beta-lactamase 0.0037 0.0098 0.1815
Mycobacterium tuberculosis 6-phosphofructokinase PfkB (phosphohexokinase) (phosphofructokinase) 0.0172 0.0532 0.7184
Brugia malayi Hypothetical 52.5 kDa protein ZK945.1 in chromosome II, putative 0.0037 0.0098 0.0098
Toxoplasma gondii kinase, pfkB family protein 0.0172 0.0532 0.1097
Loa Loa (eye worm) hypothetical protein 0.001 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.151 0.4831 0.4831
Loa Loa (eye worm) cytochrome P450 family protein 0.0007 0.0002 0.0002
Loa Loa (eye worm) hypothetical protein 0.0027 0.0067 0.0067
Trypanosoma brucei nucleobase/nucleoside transporter 8.1, putative 0.0542 0.1719 0.3556
Echinococcus multilocularis adenosine kinase 0.151 0.4831 0.4831
Trypanosoma brucei adenosine transporter 2, putative 0.0542 0.1719 0.3556
Mycobacterium tuberculosis Conserved protein 0.0037 0.0098 0.1304
Schistosoma mansoni ribokinase 0.0172 0.0532 0.1101
Schistosoma mansoni intermediate filament proteins 0.0028 0.0068 0.0142
Mycobacterium leprae Probable adenosine kinase adk 0.0172 0.0532 1
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0112 0.0339 0.0697
Loa Loa (eye worm) Smad1 0.0009 0.0008 0.0008
Echinococcus granulosus lamin dm0 0.0028 0.0068 0.0068
Echinococcus multilocularis equilibrative nucleoside transporter 3 0.3119 1 1
Brugia malayi MH2 domain containing protein 0.0009 0.0008 0.0008
Schistosoma mansoni DNA helicase recq5 0.0009 0.0008 0.0017
Giardia lamblia Hypothetical protein 0.3119 1 1
Mycobacterium ulcerans fusion of enoyl-CoA hydratase, EchA21 and lipase, LipE 0.0037 0.0098 0.1815
Loa Loa (eye worm) STAT protein 0.0147 0.0452 0.0452
Trypanosoma brucei adenosine kinase, putative 0.151 0.4831 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.0143 0.0143
Schistosoma mansoni Smad4 0.0009 0.0008 0.0018
Entamoeba histolytica hypothetical protein 0.004 0.0108 0.0098
Loa Loa (eye worm) MH2 domain-containing protein 0.0133 0.0408 0.0408
Toxoplasma gondii ABC1 family protein 0.0037 0.0098 0.0199
Schistosoma mansoni 6-phosphofructokinase 0.0112 0.0339 0.0701
Trypanosoma brucei cytochrome P450, putative 0.0016 0.0031 0.006
Trypanosoma cruzi adenosine kinase, putative 0.0172 0.0532 0.1097
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0046 0.0129 0.0129
Schistosoma mansoni cytochrome P450 0.0007 0.0002 0.0004
Echinococcus multilocularis equilibrative nucleoside transporter protein 0.3119 1 1
Mycobacterium leprae Probable lipase LipE 0.0037 0.0098 0.1815
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0016 0.0031 0.0547
Trypanosoma brucei nucleobase/nucleoside transporter 8.1, putative 0.0542 0.1719 0.3556
Loa Loa (eye worm) hypothetical protein 0.0028 0.0068 0.0068
Leishmania major mitogen activated protein kinase, putative,map kinase, putative 0.0114 0.0345 0.0709
Loa Loa (eye worm) ATP-dependent DNA helicase 0.0009 0.0008 0.0008
Echinococcus granulosus tar DNA binding protein 0.0124 0.0377 0.0377
Trichomonas vaginalis CMGC family protein kinase 0.0114 0.0345 0.0335
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.003 0.0076 1
Echinococcus multilocularis Smad4 0.0009 0.0008 0.0008
Loa Loa (eye worm) cytochrome P450 0.0007 0.0002 0.0002
Echinococcus granulosus tumor protein p63 0.0348 0.1097 0.1097
Mycobacterium tuberculosis Probable hydrolase 0.0037 0.0098 0.1304
Trypanosoma brucei ribokinase, putative 0.0172 0.0532 0.1097
Trichomonas vaginalis DNA helicase recq1, putative 0.0022 0.005 0.004
Leishmania major tagatose-6-phosphate kinase-like protein 0.0172 0.0532 0.1097
Echinococcus granulosus lamin 0.0028 0.0068 0.0068
Mycobacterium tuberculosis Possible penicillin-binding protein 0.0237 0.074 1
Echinococcus multilocularis tar DNA binding protein 0.0124 0.0377 0.0377
Echinococcus granulosus 6 phosphofructokinase 0.0112 0.0339 0.0339
Leishmania major nucleobase transporter 0.0542 0.1719 0.3556
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0112 0.0339 1
Mycobacterium tuberculosis Probable conserved lipoprotein 0.0037 0.0098 0.1304
Entamoeba histolytica fructokinase, putative 0.0172 0.0532 0.0523
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0018 0.0036 0.007
Trypanosoma brucei adenosine transporter 2, putative 0.0542 0.1719 0.3556
Trichomonas vaginalis chromosome transmission fidelity factor, putative 0.001 0.001 0.000000092023
Echinococcus multilocularis isocitrate dehydrogenase 0.0018 0.0036 0.0036
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0009 0.0008 0.0013
Brugia malayi MH2 domain containing protein 0.0009 0.0008 0.0008
Echinococcus multilocularis lamin dm0 0.0028 0.0068 0.0068
Leishmania major mitogen activated protein kinase 4, putative;with=GeneDB:LmxM19.1440 0.0114 0.0345 0.0709
Entamoeba histolytica kinase, PfkB family 0.0172 0.0532 0.0523
Loa Loa (eye worm) hypothetical protein 0.0013 0.0022 0.0022
Brugia malayi 6-phosphofructokinase 0.0112 0.0339 0.0339
Mycobacterium ulcerans fructokinase, PfkB 0.0172 0.0532 1
Trypanosoma cruzi cytochrome P450, putative 0.0016 0.0031 0.006
Chlamydia trachomatis fructose-6-phosphate phosphotransferase 0.003 0.0076 1
Loa Loa (eye worm) hypothetical protein 0.001 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0037 0.0098 0.0098
Brugia malayi Pax transcription activation domain interacting protein 0.001 0.001 0.001
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0018 0.0036 0.0036
Schistosoma mansoni protein kinase 0.0543 0.1723 0.3566
Loa Loa (eye worm) hypothetical protein 0.0037 0.0098 0.0098
Toxoplasma gondii poly(ADP-ribose) polymerase catalytic domain-containing protein 0.001 0.001 0.0016
Toxoplasma gondii kinase, pfkB family protein 0.151 0.4831 1
Leishmania major tagatose-6-phosphate kinase-like protein 0.0172 0.0532 0.1097
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.0022 0.0022
Brugia malayi latrophilin 2 splice variant baaae 0.01 0.0302 0.0302
Loa Loa (eye worm) intermediate filament protein 0.0028 0.0068 0.0068
Brugia malayi cytochrome P450 0.0007 0.0002 0.0002
Mycobacterium leprae PROBABLE DNA LIGASE [NAD DEPENDENT] LIGA (POLYDEOXYRIBONUCLEOTIDE SYNTHASE [NAD+]) 0.001 0.001 0.0148
Brugia malayi Cytochrome P450 family protein 0.0016 0.0031 0.0031
Loa Loa (eye worm) CMGC/MAPK/ERK1 protein kinase 0.0114 0.0345 0.0345
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.003 0.0076 1
Schistosoma mansoni transcription factor LCR-F1 0.004 0.0108 0.0223
Trypanosoma cruzi nucleoside transporter 1, putative 0.0542 0.1719 0.3556
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0835 0.2661 0.2661
Trypanosoma brucei nucleobase/nucleoside transporter 8.1 0.0542 0.1719 0.3556
Brugia malayi isocitrate dehydrogenase 0.0018 0.0036 0.0036
Schistosoma mansoni smad1 5 8 and 0.0009 0.0008 0.0018
Leishmania major hypothetical protein, conserved 0.0037 0.0098 0.0199
Brugia malayi follicle stimulating hormone receptor 0.0233 0.0727 0.0727
Entamoeba histolytica recQ family helicase, putative 0.0012 0.0017 0.0007
Leishmania major ATP-dependent phosphofructokinase 0.0112 0.0339 0.0697
Loa Loa (eye worm) 6-phosphofructokinase 0.0112 0.0339 0.0339
Loa Loa (eye worm) hypothetical protein 0.0037 0.0098 0.0098
Echinococcus multilocularis replication factor c subunit 1 0.001 0.001 0.001
Schistosoma mansoni blooms syndrome DNA helicase 0.0017 0.0035 0.0072
Trypanosoma cruzi mitogen activated protein kinase 2, putative 0.0114 0.0345 0.0709
Echinococcus multilocularis pseudouridine metabolizing bifunctional protein 0.0172 0.0532 0.0532
Schistosoma mansoni lamin 0.0028 0.0068 0.0142
Schistosoma mansoni hypothetical protein 0.0046 0.0129 0.0266
Brugia malayi phosphofructokinase 0.0112 0.0339 0.0339
Leishmania major adenosine kinase, putative 0.151 0.4831 1
Toxoplasma gondii nucleoside transporter protein 0.0542 0.1719 0.3556

Activities

Activity type Activity value Assay description Source Reference
CC50 (functional) > 10 uM Concentration required to cause death of PBMC cells was determined in vitro ChEMBL. 14971898
CC50 (functional) > 10 uM Concentration required to cause death of PBMC cells was determined in vitro ChEMBL. 14971898
CC50 (functional) = 150 uM Concentration required to cause death of MT-4 cells was determined in vitro ChEMBL. 14971898
CC50 (functional) = 150 uM Concentration required to cause death of MT-4 cells was determined in vitro ChEMBL. 14971898
EC50 (functional) = 0.78 nM Effective concentration to inhibit HIV-1 LAI cytopathicity in PBMC cells was determined in vitro ChEMBL. 14971898
EC50 (functional) = 0.78 nM Effective concentration to inhibit HIV-1 LAI cytopathicity in PBMC cells was determined in vitro ChEMBL. 14971898
EC50 (functional) = 0.01 uM Effective concentration to inhibit hepatitis B virus cytopathicity in HepG2.2.15 cells was determined in vitro ChEMBL. 14971898
EC50 (functional) = 0.01 uM Effective concentration to inhibit hepatitis B virus cytopathicity in HepG2.2.15 cells was determined in vitro ChEMBL. 14971898
EC50 (functional) = 0.5 uM Effective concentration to inhibit HIV-1 IIIB cytopathicity in MT-4 cells was determined in vitro ChEMBL. 14971898
EC50 (functional) = 0.5 uM Effective concentration to inhibit HIV-1 IIIB cytopathicity in MT-4 cells was determined in vitro ChEMBL. 14971898
logP (ADMET) = 4.8 Partition coefficient (logP) ChEMBL. 14971898
SI (functional) > 12.82 Selectivity index is the ratio of CC50 to EC50 values ChEMBL. 14971898
SI (functional) = 298 Selectivity index is the ratio of CC50 to EC50 values ChEMBL. 14971898
T1/2 (ADMET) = 48 hr Half life is the time required for hydrolysis of compound to 3TC in PBS medium at 37 degree celsius ChEMBL. 14971898
T1/2 (ADMET) = 48 hr Half life is the time required for hydrolysis of compound to 3TC in HBV medium at 37 degree celsius ChEMBL. 14971898
T1/2 (ADMET) = 48 hr Half life is the time required for hydrolysis of compound to 3TC in HIV medium at 37 degree celsius ChEMBL. 14971898
T1/2 (ADMET) = 48 hr Half life is the time required for hydrolysis of compound to 3TC in HepG 2.2.15 lysate medium at 37 degree celsius ChEMBL. 14971898
T1/2 (ADMET) = 48 hr Half life is the time required for hydrolysis of compound to 3TC in MT-4 lysate medium at 37 degree celsius ChEMBL. 14971898

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 14971898

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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