Detailed information for compound 1306700

Basic information

Technical information
  • TDR Targets ID: 1306700
  • Name: N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl ]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-tria zol-3-yl)sulfanyl]acetamide
  • MW: 527.46 | Formula: C22H19BrN6OS2
  • H donors: 1 H acceptors: 5 LogP: 4.52 Rotable bonds: 10
    Rule of 5 violations (Lipinski): 2
  • SMILES: C=CCn1c(SCC(=O)Nc2ncc(s2)Cc2ccc(cc2)Br)nnc1c1ccncc1
  • InChi: 1S/C22H19BrN6OS2/c1-2-11-29-20(16-7-9-24-10-8-16)27-28-22(29)31-14-19(30)26-21-25-13-18(32-21)12-15-3-5-17(23)6-4-15/h2-10,13H,1,11-12,14H2,(H,25,26,30)
  • InChiKey: TZKSWEUGHXZJOL-UHFFFAOYSA-N  


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Synonyms

  • 2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]sulfanyl]-N-[5-[(4-bromophenyl)methyl]thiazol-2-yl]acetamide
  • 2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]-N-[5-[(4-bromophenyl)methyl]-2-thiazolyl]acetamide
  • 2-[[4-allyl-5-(4-pyridyl)-1,2,4-triazol-3-yl]thio]-N-[5-(4-bromobenzyl)thiazol-2-yl]acetamide
  • N-[5-[(4-bromophenyl)methyl]-1,3-thiazol-2-yl]-2-[(4-prop-2-enyl-5-pyridin-4-yl-1,2,4-triazol-3-yl)sulfanyl]ethanamide
  • 2-{[4-allyl-5-(4-pyridinyl)-4H-1,2,4-triazol-3-yl]thio}-N-[5-(4-bromobenzyl)-1,3-thiazol-2-yl]acetamide
  • MLS000582802
  • SMR000201506
  • A3234/0137322

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 3, subfamily A, polypeptide 4 Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL No references
Homo sapiens v-ets avian erythroblastosis virus E26 oncogene homolog Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Leishmania infantum cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Leishmania braziliensis cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative Get druggable targets OG5_131088 All targets in OG5_131088
Candida albicans cytochrome P450 556 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain Get druggable targets OG5_131088 All targets in OG5_131088
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 Get druggable targets OG5_126554 All targets in OG5_126554
Schistosoma japonicum ko:K09435 transcriptional regulator ERG, putative Get druggable targets OG5_131947 All targets in OG5_131947
Candida albicans similar to C.maltosa N-alkane inducible cytochrome P-450, ALK8 CYP52A11 Get druggable targets OG5_126554 All targets in OG5_126554
Trypanosoma brucei gambiense cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania mexicana cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Loa Loa (eye worm) fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
Brugia malayi Cytochrome P450 family protein 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 brucei cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Leishmania donovani cytochrome p450-like protein Get druggable targets OG5_126554 All targets in OG5_126554
Candida albicans cytochrome P450 56 Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
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
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
Brugia malayi Fli-1 protein Get druggable targets OG5_131947 All targets in OG5_131947
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
Schistosoma mansoni ets-related Get druggable targets OG5_131947 All targets in OG5_131947
Trypanosoma cruzi cytochrome P450, putative Get druggable targets OG5_126554 All targets in OG5_126554
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Leishmania major cytochrome p450-like protein 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
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126554 All targets in OG5_126554
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Schistosoma japonicum Ferritin, putative Ferritin light chain   175 aa 144 aa 24.3 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 142 aa 29.6 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Brugia malayi cytochrome P450 cytochrome P450, family 3, subfamily A, polypeptide 4 502 aa 492 aa 24.2 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus intermediate filament protein 0.0026 0.0071 0.1198
Entamoeba histolytica pyrophosphate-dependent phosphofructokinase 0.0034 0.0098 0.1427
Schistosoma mansoni ferritin 0.001 0.001 0.0109
Echinococcus granulosus ewsr:fli fusion protein type 0.0013 0.002 0.033
Brugia malayi exodeoxyribonuclease III family protein 0.0018 0.0041 0.0427
Echinococcus granulosus transcription factor btf3 0.0034 0.0101 0.1692
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0041 0.0722
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0015 0.003 0.0506
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.0039 0.0118 0.0114
Schistosoma mansoni polyomavirus enhancer activator 3 pea3 0.0013 0.002 0.0203
Mycobacterium tuberculosis Probable bacterioferritin BfrA 0.001 0.001 0.0006
Treponema pallidum exodeoxyribonuclease (exoA) 0.0018 0.0041 0.0722
Echinococcus granulosus GA binding protein alpha chain 0.0087 0.03 0.5038
Mycobacterium leprae PROBABLE BACTERIOFERRITIN BFRA 0.001 0.001 0.0006
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0018 0.0041 0.0037
Schistosoma mansoni lamin 0.0026 0.0071 0.0737
Giardia lamblia Pyrophosphate-fructose 6-phosphate 1-phosphotransferase alpha subunit 0.0034 0.0098 0.7313
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0003 0.0027
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0018 0.0041 0.0857
Plasmodium vivax basic transcription factor 3b, putative 0.0034 0.0101 0.7982
Loa Loa (eye worm) hypothetical protein 0.0075 0.0252 0.2609
Brugia malayi Intermediate filament tail domain containing protein 0.0026 0.0071 0.0737
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.003 0.1298
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0179 0.1852
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0015 0.003 0.0506
Echinococcus multilocularis protein C ets 2 0.0013 0.002 0.033
Echinococcus multilocularis musashi 0.0026 0.0071 0.1198
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0098 0.2045
Echinococcus granulosus tar DNA binding protein 0.0062 0.0205 0.3445
Trypanosoma brucei transcription factor BTF3, putative 0.0034 0.0101 0.223
Entamoeba histolytica transcription factor BTF3, putative 0.0034 0.0101 0.1501
Entamoeba histolytica phosphofructokinase, putative 0.0124 0.0437 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0179 0.1852
Echinococcus multilocularis isocitrate dehydrogenase 0.0016 0.003 0.0508
Echinococcus multilocularis 0.0009 0.0004 0.007
Schistosoma mansoni 6-phosphofructokinase 0.0124 0.0437 0.452
Leishmania major isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.003 0.0602
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0018 0.0041 0.0427
Giardia lamblia Cysteinyl-tRNA synthetase 0.0039 0.0118 1
Brugia malayi cysteinyl tRNA synthetase protein 1 0.0039 0.0118 0.1225
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0039 0.0118 0.2641
Plasmodium vivax 6-phosphofructokinase, putative 0.0034 0.0098 0.765
Brugia malayi Cytochrome P450 family protein 0.0032 0.009 0.0936
Schistosoma mansoni cpg binding protein 0.0035 0.0102 0.1055
Echinococcus multilocularis tar DNA binding protein 0.0062 0.0205 0.3445
Brugia malayi TAR-binding protein 0.0062 0.0205 0.212
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.001 0.001 0.017
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0098 0.2045
Mycobacterium ulcerans bacterioferritin BfrB 0.001 0.001 0.0006
Entamoeba histolytica phosphofructokinase, putative 0.0124 0.0437 1
Schistosoma mansoni ferritin 0.001 0.001 0.0109
Loa Loa (eye worm) phosphofructokinase 0.0124 0.0437 0.452
Loa Loa (eye worm) hypothetical protein 0.0013 0.002 0.0203
Schistosoma mansoni gabp alpha 0.0087 0.03 0.3101
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0039 0.0118 0.1225
Schistosoma mansoni hypothetical protein 0.0015 0.003 0.0312
Echinococcus multilocularis ewsr:fli fusion protein type 0.0013 0.002 0.033
Plasmodium falciparum basic transcription factor 3b, putative 0.0034 0.0101 0.7982
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0205 0.212
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.003 0.0508
Toxoplasma gondii exonuclease III APE 0.0018 0.0041 0.1849
Echinococcus multilocularis cpg binding protein 0.0035 0.0102 0.1714
Loa Loa (eye worm) CXXC zinc finger family protein 0.0033 0.0095 0.0982
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0003 0.0044
Echinococcus multilocularis ETS transcription factor Elf 2 0.0013 0.002 0.033
Loa Loa (eye worm) TAR-binding protein 0.0062 0.0205 0.212
Schistosoma mansoni intermediate filament proteins 0.0026 0.0071 0.0737
Plasmodium falciparum cysteine--tRNA ligase 0.0039 0.0118 1
Mycobacterium ulcerans 6-phosphofructokinase 0.0124 0.0437 0.0433
Loa Loa (eye worm) cytochrome P450 family protein 0.0032 0.009 0.0936
Onchocerca volvulus 0.0033 0.0095 0.8016
Trypanosoma cruzi cysteinyl-tRNA synthetase, putative 0.0039 0.0118 0.2641
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0013 0.002 0.0336
Brugia malayi DNA-binding protein D-ETS-3 0.0013 0.002 0.0203
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.001 0.001 0.017
Echinococcus granulosus ETS transcription factor Elf 2 0.0013 0.002 0.033
Loa Loa (eye worm) hypothetical protein 0.0033 0.0097 0.1007
Brugia malayi Cytochrome P450 family protein 0.0019 0.0044 0.0453
Loa Loa (eye worm) cytochrome P450 0.0009 0.0004 0.0043
Trypanosoma brucei isocitrate dehydrogenase, putative 0.0016 0.003 0.0602
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0018 0.0041 0.0857
Loa Loa (eye worm) latrophilin receptor protein 2 0.0015 0.003 0.0312
Trypanosoma brucei cytochrome P450, putative 0.0019 0.0044 0.0916
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0104 0.0362 0.609
Loa Loa (eye worm) hypothetical protein 0.0012 0.0018 0.0188
Loa Loa (eye worm) hypothetical protein 0.0011 0.0012 0.0122
Echinococcus granulosus cpg binding protein 0.0035 0.0102 0.1714
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0087 0.03 0.3101
Echinococcus granulosus ETS transcription factor Elf 2 0.0013 0.002 0.033
Brugia malayi cytoplasmic intermediate filament protein 0.0014 0.0025 0.0261
Echinococcus granulosus lamin dm0 0.0026 0.0071 0.1198
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0179 0.1852
Schistosoma mansoni ets 0.0013 0.002 0.0203
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0205 0.212
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0098 0.2045
Brugia malayi Fli-1 protein 0.0265 0.0966 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0044 0.0453
Schistosoma mansoni ets-related 0.0265 0.0966 1
Loa Loa (eye worm) hypothetical protein 0.0012 0.0018 0.0188
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0018 0.0041 0.0857
Brugia malayi beta-NAC-like protein 0.0034 0.0101 0.1041
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.01 0.0347 0.5843
Echinococcus multilocularis GA binding protein alpha chain 0.0087 0.03 0.5038
Brugia malayi Latrophilin receptor protein 2 0.0015 0.003 0.0312
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0179 0.301
Toxoplasma gondii phosphofructokinase domain-containing protein 0.0034 0.0098 0.4663
Schistosoma mansoni ap endonuclease 0.0018 0.0041 0.0427
Schistosoma mansoni NADP-specific isocitrate dehydrogenase 0.0016 0.003 0.0313
Schistosoma mansoni lamin 0.0026 0.0071 0.0737
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0019 0.0044 0.004
Entamoeba histolytica cysteinyl-tRNA synthetase, putative 0.0039 0.0118 0.1951
Mycobacterium tuberculosis Bacterioferritin BfrB 0.001 0.001 0.0006
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0018 0.0041 0.0037
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0003 0.0044
Echinococcus granulosus ETS transcription factor Elf 1 0.0013 0.002 0.033
Trypanosoma brucei ATP-dependent 6-phosphofructokinase, glycosomal 0.0124 0.0437 1
Mycobacterium ulcerans cysteinyl-tRNA synthetase 0.2678 1 1
Brugia malayi Calcitonin receptor-like protein seb-1 0.0049 0.0155 0.1607
Schistosoma mansoni apoferritin-2 0.001 0.001 0.0109
Echinococcus granulosus cysteinyl tRNA synthetase 0.0039 0.0118 0.1991
Schistosoma mansoni cpg binding protein 0.0035 0.0102 0.1055
Onchocerca volvulus 0.0026 0.0071 0.6016
Echinococcus granulosus ETS transcription factor Elf 5 0.0013 0.002 0.033
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0205 0.212
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0015 0.003 0.0506
Echinococcus granulosus cytochrome P450 2K1 0.0009 0.0004 0.007
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0003 0.0044
Loa Loa (eye worm) hypothetical protein 0.0013 0.002 0.0207
Schistosoma mansoni hypothetical protein 0.0015 0.003 0.0312
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0026 0.0071 0.0737
Echinococcus granulosus protein C ets 2 0.0013 0.002 0.033
Toxoplasma gondii NAC domain-containing protein 0.0034 0.0101 0.4809
Echinococcus multilocularis geminin 0.0166 0.0595 1
Schistosoma mansoni ferritin light chain 0.001 0.001 0.0109
Schistosoma mansoni ferritin 0.001 0.001 0.0109
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0018 0.0041 0.0694
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0101 0.2114
Echinococcus multilocularis lamin 0.0026 0.0071 0.1198
Echinococcus multilocularis transcription factor btf3 0.0034 0.0101 0.1692
Loa Loa (eye worm) hypothetical protein 0.0026 0.0069 0.0718
Schistosoma mansoni transcription factor btf3 0.0034 0.0101 0.1041
Brugia malayi phosphofructokinase 0.0124 0.0437 0.452
Loa Loa (eye worm) RNA binding protein 0.0062 0.0205 0.212
Schistosoma mansoni ferritin light chain 0.001 0.001 0.0109
Brugia malayi follicle stimulating hormone receptor 0.0227 0.0823 0.8518
Schistosoma mansoni hypothetical protein 0.0015 0.003 0.0312
Echinococcus multilocularis ETS transcription factor Elf 2 0.0013 0.002 0.033
Treponema pallidum cysteinyl-tRNA synthetase 0.0039 0.0118 0.2532
Loa Loa (eye worm) cysteinyl tRNA synthetase 1 0.0039 0.0118 0.1225
Brugia malayi latrophilin 2 splice variant baaae 0.0033 0.0097 0.1007
Loa Loa (eye worm) histone methyltransferase 0.001 0.001 0.0105
Schistosoma mansoni hypothetical protein 0.0166 0.0595 0.6154
Brugia malayi Ets-domain containing protein 0.0087 0.03 0.3101
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0179 0.301
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0124 0.0437 1
Schistosoma mansoni apoferritin-2 0.001 0.001 0.0109
Trichomonas vaginalis ap endonuclease, putative 0.0018 0.0041 0.0722
Trichomonas vaginalis 6-phosphofructokinase, putative 0.0034 0.0098 0.2045
Trypanosoma cruzi transcription factor btf3, putative 0.0034 0.0101 0.223
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0098 0.2045
Schistosoma mansoni hypothetical protein 0.0013 0.002 0.0203
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0014 0.0025 0.0261
Schistosoma mansoni hypothetical protein 0.0013 0.002 0.0203
Echinococcus granulosus expressed protein 0.001 0.001 0.0176
Mycobacterium leprae PROBABLE 6-PHOSPHOFRUCTOKINASE PFKA (PHOSPHOHEXOKINASE) (PHOSPHOFRUCTOKINASE) 0.0124 0.0437 0.0433
Wolbachia endosymbiont of Brugia malayi cysteinyl-tRNA synthetase 0.0039 0.0118 1
Trypanosoma brucei isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.003 0.0602
Loa Loa (eye worm) CYP4Cod1 0.0019 0.0044 0.0453
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0013 0.002 0.0336
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0018 0.0041 0.0694
Schistosoma mansoni ets-related 0.0013 0.002 0.0203
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0179 0.1852
Echinococcus multilocularis ETS transcription factor Elf 1 0.0013 0.002 0.033
Schistosoma mansoni retinoic acid receptor RXR 0.0104 0.0362 0.3748
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0018 0.0041 0.285
Brugia malayi Isocitrate dehydrogenase 0.0016 0.003 0.0313
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0062 0.0205 0.212
Echinococcus granulosus lamin 0.0026 0.0071 0.1198
Trichomonas vaginalis phosphofructokinase, putative 0.0124 0.0437 1
Echinococcus granulosus NADP dependent isocitrate dehydrogenase 0.0016 0.003 0.0508
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.003 0.0508
Toxoplasma gondii phosphofructokinase PFKII 0.0034 0.0098 0.4663
Plasmodium vivax cysteine--tRNA ligase, putative 0.0039 0.0118 1
Loa Loa (eye worm) hypothetical protein 0.0049 0.0155 0.1607
Echinococcus granulosus 6 phosphofructokinase 0.0124 0.0437 0.7344
Schistosoma mansoni ferritin 0.001 0.001 0.0109
Echinococcus multilocularis 6 phosphofructokinase 0.0124 0.0437 0.7344
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0034 0.0098 0.765
Brugia malayi 6-phosphofructokinase 0.0124 0.0437 0.452
Loa Loa (eye worm) hypothetical protein 0.0013 0.002 0.0203
Schistosoma mansoni hypothetical protein 0.0015 0.003 0.0312
Loa Loa (eye worm) DNA-binding protein D-ETS-3 0.0013 0.002 0.0203
Schistosoma mansoni hypothetical protein 0.0033 0.0097 0.1007
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0179 0.301
Echinococcus multilocularis GPCR, family 2 0.0015 0.003 0.0506
Loa Loa (eye worm) ICD-1 protein 0.0034 0.0101 0.1041
Loa Loa (eye worm) hypothetical protein 0.0015 0.003 0.0312
Plasmodium falciparum cysteine--tRNA ligase 0.0039 0.0118 1
Echinococcus granulosus GPCR family 2 0.0015 0.003 0.0506
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0041 0.1253
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0003 0.0044
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0044 0.0916
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0015 0.003 0.0506
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0018 0.0041 0.1253
Plasmodium falciparum ATP-dependent 6-phosphofructokinase 0.0034 0.0098 0.765
Trichomonas vaginalis phosphofructokinase, putative 0.0124 0.0437 1
Loa Loa (eye worm) isocitrate dehydrogenase 0.0016 0.003 0.0313
Entamoeba histolytica hypothetical protein 0.0034 0.0101 0.1501
Toxoplasma gondii cysteine-tRNA synthetase (CysRS) 0.0039 0.0118 0.5696
Brugia malayi cytochrome P450 0.0009 0.0004 0.0043
Treponema pallidum diphosphate--fructose-6-phosphate 1-phosphotransferase 0.0034 0.0098 0.2045
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0098 0.2045
Loa Loa (eye worm) hypothetical protein 0.0026 0.0071 0.0737
Leishmania major ATP-dependent phosphofructokinase 0.0124 0.0437 1
Echinococcus multilocularis isocitrate dehydrogenase 2 (NADP+) 0.0016 0.003 0.0508
Onchocerca volvulus 0.0026 0.0071 0.6016
Loa Loa (eye worm) fli-1 protein 0.0265 0.0966 1
Brugia malayi transcription factor E74 isoform 0.0013 0.002 0.0203
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0015 0.003 0.0312
Mycobacterium ulcerans bacterioferritin BfrA 0.001 0.001 0.0006
Trichomonas vaginalis phosphofructokinase, putative 0.0124 0.0437 1
Brugia malayi RNA binding protein 0.0062 0.0205 0.212
Mycobacterium tuberculosis Probable 6-phosphofructokinase PfkA (phosphohexokinase) (phosphofructokinase) 0.0124 0.0437 0.0433
Loa Loa (eye worm) hypothetical protein 0.0039 0.0118 0.1225
Brugia malayi 6-phosphofructokinase 0.0124 0.0437 0.452
Schistosoma mansoni elf1 0.0013 0.002 0.0203
Onchocerca volvulus 0.0039 0.0118 1
Leishmania major cytochrome p450-like protein 0.0019 0.0044 0.0916
Loa Loa (eye worm) ets-domain-containing protein 0.0013 0.002 0.0203
Brugia malayi Ets-domain containing protein 0.0087 0.03 0.3101
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0013 0.002 0.0203
Trichomonas vaginalis phosphofructokinase, putative 0.0034 0.0098 0.2045
Brugia malayi Cytochrome P450 family protein 0.0019 0.0044 0.0453
Trypanosoma cruzi transcription factor btf3, putative 0.0034 0.0101 0.223
Schistosoma mansoni ap endonuclease 0.0018 0.0041 0.0427
Trichomonas vaginalis phosphofructokinase, putative 0.0124 0.0437 1
Plasmodium vivax 6-phosphofructokinase, putative 0.0034 0.0098 0.765
Echinococcus granulosus leucyl tRNA synthetase 0.0039 0.0118 0.1991
Schistosoma mansoni cpg binding protein 0.0033 0.0095 0.0982
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0179 0.301
Brugia malayi Ets-domain containing protein 0.0013 0.002 0.0203
Echinococcus granulosus geminin 0.0166 0.0595 1
Chlamydia trachomatis cysteine--tRNA ligase 0.0039 0.0118 1
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0049 0.0155 0.1607
Trichomonas vaginalis cysteinyl-tRNA synthetase, putative 0.0039 0.0118 0.2532
Leishmania major cysteinyl-tRNA synthetase, putative 0.0039 0.0118 0.2641
Mycobacterium tuberculosis Cysteine:1D-myo-inosityl 2-amino-2-deoxy--D-glucopyranoside ligase MshC 0.2678 1 1
Brugia malayi Cytochrome P450 family protein 0.0009 0.0004 0.0043
Brugia malayi intermediate filament protein 0.0026 0.0071 0.0737
Loa Loa (eye worm) cytochrome P450 family protein 0.0019 0.0044 0.0453
Leishmania major basic transcription factor 3a, putative 0.0034 0.0101 0.223
Echinococcus granulosus ferritin 0.001 0.001 0.0176
Loa Loa (eye worm) D-ets-2 protein 0.0013 0.002 0.0203
Schistosoma mansoni cysteinyl-tRNA synthetase 0.0039 0.0118 0.1225
Mycobacterium tuberculosis Probable isocitrate dehydrogenase [NADP] Icd1 (oxalosuccinate decarboxylase) (IDH) (NADP+-specific ICDH) (IDP) 0.0016 0.003 0.0026
Schistosoma mansoni hypothetical protein 0.0009 0.0004 0.0043
Loa Loa (eye worm) 6-phosphofructokinase 0.0124 0.0437 0.452
Schistosoma mansoni mixed-lineage leukemia protein mll 0.007 0.0233 0.2406
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0101 0.2114
Trypanosoma cruzi ATP-dependent 6-phosphofructokinase, glycosomal 0.0124 0.0437 1
Brugia malayi F/Y-rich N-terminus family protein 0.001 0.001 0.01
Echinococcus granulosus ETS domain containing protein Elk 1 0.0013 0.002 0.033
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0179 0.1852
Loa Loa (eye worm) intermediate filament protein 0.0026 0.0071 0.0737
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0205 0.212
Brugia malayi isocitrate dehydrogenase 0.0016 0.003 0.0313
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0049 0.0155 0.1607
Trichomonas vaginalis conserved hypothetical protein 0.0034 0.0101 0.2114
Toxoplasma gondii histone lysine methyltransferase SET1 0.0062 0.0205 1
Echinococcus multilocularis NADP dependent isocitrate dehydrogenase 0.0016 0.003 0.0508
Brugia malayi CXXC zinc finger family protein 0.0033 0.0095 0.0982
Trypanosoma cruzi isocitrate dehydrogenase, putative 0.0016 0.003 0.0602
Echinococcus multilocularis expressed protein 0.001 0.001 0.0176
Echinococcus multilocularis ets variant gene 4 0.0013 0.002 0.033
Toxoplasma gondii isocitrate dehydrogenase 0.0016 0.003 0.1298
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0227 0.0823 0.8518
Schistosoma mansoni hypothetical protein 0.0166 0.0595 0.6154
Loa Loa (eye worm) 6-phosphofructokinase 0.0124 0.0437 0.452
Echinococcus multilocularis ETS domain containing protein Elk 1 0.0013 0.002 0.033
Trypanosoma cruzi cytochrome P450, putative 0.0019 0.0044 0.0916
Trypanosoma cruzi isocitrate dehydrogenase [NADP], mitochondrial precursor, putative 0.0016 0.003 0.0602
Toxoplasma gondii 6-phosphofructokinase 0.0034 0.0098 0.4663
Entamoeba histolytica phosphofructokinase, putative 0.0124 0.0437 1
Schistosoma mansoni tar DNA-binding protein 0.0062 0.0205 0.212
Brugia malayi RNA recognition motif domain containing protein 0.0062 0.0205 0.212
Echinococcus multilocularis ferritin 0.001 0.001 0.0176
Trypanosoma brucei cysteinyl-tRNA synthetase, putative 0.0039 0.0118 0.2641
Schistosoma mansoni 6-phosphofructokinase 0.0124 0.0437 0.452
Echinococcus multilocularis ETS transcription factor Elf 5 0.0013 0.002 0.033
Echinococcus multilocularis cysteinyl tRNA synthetase 0.0039 0.0118 0.1991
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0018 0.0041 0.0857
Schistosoma mansoni cytochrome P450 0.0009 0.0004 0.0043
Echinococcus multilocularis lamin dm0 0.0026 0.0071 0.1198

Activities

Activity type Activity value Assay description Source Reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2d6 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp1a2 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c9 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 1.412537545 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp3a4 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
AC50 (functional) = 2.818382931 uM PUBCHEM_BIOASSAY: Cytochrome panel assay with activity outcomes. (Class of assay: other) Panel member name: p450-cyp2c19 Compounds with AC50 equal or less than 10 uM are considered active ChEMBL. No reference
Potency (functional) 0.3696 uM PUBCHEM_BIOASSAY: Primary qHTS for delayed death inhibitors of the malarial parasite plastid, 48 hour incubation. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID488752, AID488774, AID504848, AID504850] ChEMBL. No reference
Potency (functional) 2.2387 uM PubChem BioAssay. qHTS for Agonist of gsp, the Etiologic Mutation Responsible for Fibrous Dysplasia/McCune-Albright Syndrome: qHTS. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 2.9362 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) 5.0119 uM PubChem BioAssay. qHTS for Small Molecule Inhibitors of the ERG Ets/DNA interaction. (Class of assay: confirmatory) ChEMBL. No reference
Potency (binding) = 14.1254 um PUBCHEM_BIOASSAY: qHTS Assay for Identification of Novel General Anesthetics. In this assay, a GABAergic mimetic model system, apoferritin and a profluorescent 1-aminoanthracene ligand (1-AMA), was used to construct a competitive binding assay for identification of novel general anesthetics (Class of assay: confirmatory) [Related pubchem assays: 2385 (Probe Development Summary for Identification of Novel General Anesthetics), 2323 (Validation apoferritin assay run on SigmaAldrich LOPAC1280 collection)] ChEMBL. No reference
Potency (functional) = 35.4813 um PUBCHEM_BIOASSAY: qHTS Assay for Modulators of Lamin A Splicing. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 35.4813 uM PubChem BioAssay. qHTS for induction of synthetic lethality in tumor cells producing 2HG: qHTS for the HT-1080-NT fibrosarcoma cell line. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) = 39.8107 um PUBCHEM_BIOASSAY: qHTS Fluorescence Polarization Assay for Inhibitors of MLL CXXC domain - DNA interaction. (Class of assay: confirmatory) [Related pubchem assays: 2698 (Summary assay.)] 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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