Detailed information for compound 1429552

Basic information

Technical information
  • TDR Targets ID: 1429552
  • Name: [1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydr opyrido[3,4-b]indol-2-yl]-pyrazin-2-ylmethano ne
  • MW: 400.496 | Formula: C23H20N4OS
  • H donors: 1 H acceptors: 3 LogP: 3.47 Rotable bonds: 4
    Rule of 5 violations (Lipinski): 1
  • SMILES: CSc1ccc(cc1)C1N(CCc2c1[nH]c1c2cccc1)C(=O)c1cnccn1
  • InChi: 1S/C23H20N4OS/c1-29-16-8-6-15(7-9-16)22-21-18(17-4-2-3-5-19(17)26-21)10-13-27(22)23(28)20-14-24-11-12-25-20/h2-9,11-12,14,22,26H,10,13H2,1H3
  • InChiKey: ZZHBLSVWYCCLQU-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • [1-(4-methylsulfanylphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-pyrazin-2-yl-methanone
  • [1-[4-(methylthio)phenyl]-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-(2-pyrazinyl)methanone
  • [1-[4-(methylthio)phenyl]-1,3,4,9-tetrahydro-$b-carbolin-2-yl]-pyrazin-2-yl-methanone
  • 1-[4-(methylthio)phenyl]-2-(pyrazin-2-ylcarbonyl)-2,3,4,9-tetrahydro-1H-beta-carboline
  • MLS000733783
  • SMR000316703

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens ATPase family, AAA domain containing 5 Starlite/ChEMBL No references
Equus caballus Ferritin light chain Starlite/ChEMBL No references
Homo sapiens GNAS complex locus Starlite/ChEMBL No references
Homo sapiens RAB9A, member RAS oncogene family Starlite/ChEMBL No references
Homo sapiens lysine (K)-specific methyltransferase 2A Starlite/ChEMBL No references
Homo sapiens glucagon-like peptide 1 receptor Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
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
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 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
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma japonicum ko:K09188 myeloid/lymphoid or mixed-lineage leukemia protein 3, putative Get druggable targets OG5_130642 All targets in OG5_130642
Neospora caninum Multidomain chromatinic protein with the following architecture: 3x PHD-bromo-3xPHD-SET domain and associated cysteine cluster a Get druggable targets OG5_130642 All targets in OG5_130642
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit Get druggable targets OG5_131088 All targets in OG5_131088
Schistosoma mansoni mixed-lineage leukemia protein mll Get druggable targets OG5_130642 All targets in OG5_130642
Toxoplasma gondii histone lysine methyltransferase SET1 Get druggable targets OG5_130642 All targets in OG5_130642
Schistosoma japonicum ko:K04632 guanine nucleotide binding protein (G protein), alpha stimulating, putative Get druggable targets OG5_131088 All targets in OG5_131088
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 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
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
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core Get druggable targets OG5_139225 All targets in OG5_139225
Echinococcus granulosus guanine nucleotide binding protein Gs subunit Get druggable targets OG5_131088 All targets in OG5_131088
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 43.9 %
Loa Loa (eye worm) pigment dispersing factor receptor c glucagon-like peptide 1 receptor 463 aa 388 aa 25.8 %
Echinococcus multilocularis expressed protein Ferritin light chain   175 aa 146 aa 30.1 %
Schistosoma mansoni GTP-binding protein alpha subunit gna GNAS complex locus 394 aa 450 aa 28.7 %
Schistosoma mansoni apoferritin-2 Ferritin light chain   175 aa 146 aa 28.8 %
Plasmodium falciparum ras-related protein Rab-5B RAB9A, member RAS oncogene family 201 aa 165 aa 30.9 %
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 %
Schistosoma mansoni ferritin Ferritin light chain   175 aa 171 aa 44.4 %
Echinococcus granulosus expressed protein Ferritin light chain   175 aa 146 aa 28.8 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni hypothetical protein 0.0409 0.3793 1
Brugia malayi Latrophilin receptor protein 2 0.0019 0.0084 0.029
Mycobacterium tuberculosis 3-dehydroquinate synthase AroB 0.0114 0.0993 0.2033
Trichomonas vaginalis glucosylceramidase, putative 0.0258 0.2359 0.9426
Leishmania major histone deacetylase, putative 0.0261 0.2383 0.8412
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0024 0.0128 0.0128
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0142 0.0072
Mycobacterium tuberculosis Probable chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase) 0.0523 0.4882 1
Schistosoma mansoni hypothetical protein 0.0019 0.0084 0.0221
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.2383 0.9524
Echinococcus granulosus histone deacetylase 6 0.0311 0.2869 0.7564
Echinococcus granulosus histone deacetylase 8 0.0129 0.1128 0.2973
Brugia malayi Muscleblind-like protein 0.0149 0.1323 0.4701
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0429 0.0464
Onchocerca volvulus Histone deacetylase 10 homolog 0.0129 0.1128 0.7241
Brugia malayi amine oxidase, flavin-containing family protein 0.0022 0.0113 0.0394
Brugia malayi Histone deacetylase family protein 0.0306 0.2812 1
Plasmodium vivax histone deacetylase 1, putative 0.0261 0.2383 0.2329
Plasmodium falciparum histone deacetylase 2 0.0306 0.2812 0.276
Echinococcus granulosus cpg binding protein 0.0037 0.0252 0.0663
Echinococcus multilocularis histone deacetylase 3 0.0261 0.2383 0.2583
Brugia malayi Histone deacetylase family protein 0.0306 0.2812 1
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0019 0.0084 0.029
Loa Loa (eye worm) hypothetical protein 0.0024 0.0128 0.0447
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0128 0.0447
Schistosoma mansoni polyomavirus enhancer activator 3 pea3 0.001 0.0002 0.0006
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0128 0.0262
Echinococcus multilocularis tar DNA binding protein 0.0063 0.0505 0.0547
Giardia lamblia Histone deacetylase 0.0261 0.2383 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0429 0.113
Echinococcus multilocularis sterol regulatory element binding protein 0.0042 0.0304 0.033
Leishmania major histone deacetylase, putative 0.0306 0.2812 1
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0128 0.0447
Echinococcus granulosus ETS transcription factor Elf 5 0.001 0.0002 0.0006
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0024 0.0128 0.0128
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.2383 0.9524
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0055 0.0429 0.1517
Loa Loa (eye worm) hypothetical protein 0.0024 0.0128 0.0447
Loa Loa (eye worm) TAR-binding protein 0.0063 0.0505 0.1789
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD5 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0062 0.0127
Toxoplasma gondii histone deacetylase HDAC1 0.0306 0.2812 0.273
Echinococcus granulosus ETS transcription factor Elf 2 0.001 0.0002 0.0006
Mycobacterium tuberculosis Possible oxidoreductase 0.0022 0.0113 0.0232
Schistosoma mansoni histone deacetylase 4 5 0.0306 0.2812 0.7414
Loa Loa (eye worm) histone deacetylase 3 0.0261 0.2383 0.8475
Brugia malayi Fli-1 protein 0.022 0.1994 0.7087
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.1514 0.6051
Schistosoma mansoni cpg binding protein 0.0037 0.0252 0.0663
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD3 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0062 0.0127
Schistosoma mansoni cpg binding protein 0.0035 0.0233 0.0614
Trypanosoma cruzi histone deacetylase, putative 0.0306 0.2812 1
Loa Loa (eye worm) CXXC zinc finger family protein 0.0035 0.0233 0.082
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0261 0.2383 0.9524
Schistosoma mansoni 3-dehydroquinate synthase 0.0114 0.0993 0.2617
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0128 0.0128
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0142 0.0108
Schistosoma mansoni hypothetical protein 0.001 0.0002 0.0006
Plasmodium vivax hypothetical protein, conserved 0.0022 0.0113 0.0042
Echinococcus granulosus ETS domain containing protein Elk 1 0.001 0.0002 0.0006
Trypanosoma cruzi histone deacetylase, putative 0.0306 0.2812 1
Plasmodium vivax histone deacetylase, putative 0.0129 0.1128 0.1064
Echinococcus granulosus ETS transcription factor Elf 1 0.001 0.0002 0.0006
Loa Loa (eye worm) hypothetical protein 0.0052 0.0395 0.1396
Loa Loa (eye worm) hypothetical protein 0.0018 0.0071 0.0244
Trypanosoma cruzi PAB1-binding protein , putative 0.0025 0.0142 0.0108
Loa Loa (eye worm) fli-1 protein 0.022 0.1994 0.7087
Echinococcus multilocularis ewsr:fli fusion protein type 0.001 0.0002 0.0003
Loa Loa (eye worm) hypothetical protein 0.0024 0.0128 0.0447
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.1514 0.6051
Brugia malayi Niemann-Pick C1 protein precursor 0.0098 0.0839 0.2977
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.1514 0.6051
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0019 0.0084 0.0091
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.1514 0.6051
Trichomonas vaginalis glucosylceramidase, putative 0.0258 0.2359 0.9426
Echinococcus multilocularis Niemann Pick C1 protein 0.0141 0.1241 0.1345
Loa Loa (eye worm) hypothetical protein 0.0041 0.0294 0.1039
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0314 0.2894 0.2894
Loa Loa (eye worm) hypothetical protein 0.0149 0.1323 0.4701
Echinococcus granulosus Protein patched homolog 1 0.0042 0.0304 0.0802
Brugia malayi hypothetical protein 0.0025 0.0142 0.0498
Loa Loa (eye worm) hypothetical protein 0.0062 0.0491 0.174
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0505 0.1331
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.2383 0.9524
Brugia malayi AMP-binding enzyme family protein 0.0024 0.0128 0.0447
Schistosoma mansoni histone deacetylase 4 5 0.0306 0.2812 0.7414
Schistosoma mansoni histone deacetylase hda2 0.0311 0.2869 0.7564
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.2383 0.9524
Loa Loa (eye worm) hypothetical protein 0.0261 0.2383 0.8475
Echinococcus multilocularis ETS domain containing protein Elk 1 0.001 0.0002 0.0003
Echinococcus granulosus histone deacetylase 6 0.0306 0.2812 0.7414
Schistosoma mansoni hypothetical protein 0.0019 0.0084 0.0221
Echinococcus multilocularis protoporphyrinogen oxidase 0.0022 0.0113 0.0123
Plasmodium vivax ataxin-2 like protein, putative 0.0025 0.0142 0.0072
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0979 0.9227 1
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0074 0.0603 0.159
Onchocerca volvulus 0.0035 0.0233 0.0854
Echinococcus multilocularis histone deacetylase 7 0.0306 0.2812 0.3047
Echinococcus granulosus histone deacetylase 6 0.0306 0.2812 0.7414
Loa Loa (eye worm) hypothetical protein 0.0018 0.0071 0.0244
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0011 0.0005 0.0012
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0128 0.0128
Schistosoma mansoni hypothetical protein 0.001 0.0002 0.0006
Echinococcus granulosus dnaJ subfamily B 0.0409 0.3793 1
Plasmodium vivax hypothetical protein, conserved 0.0022 0.0113 0.0042
Schistosoma mansoni histone deacetylase 0.0261 0.2383 0.6284
Echinococcus multilocularis ETS transcription factor Elf 2 0.001 0.0002 0.0003
Entamoeba histolytica Niemann-Pick C1 protein, putative 0.0098 0.0839 0.3152
Brugia malayi O-Glycosyl hydrolase family 30 protein 0.0258 0.2359 0.8387
Loa Loa (eye worm) hypothetical protein 0.0129 0.1128 0.4005
Loa Loa (eye worm) hypothetical protein 0.0042 0.0304 0.1075
Echinococcus multilocularis histone deacetylase 6 0.0311 0.2869 0.3109
Echinococcus multilocularis protein C ets 2 0.001 0.0002 0.0003
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.1514 0.6051
Loa Loa (eye worm) RNA binding protein 0.0063 0.0505 0.1789
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.1514 0.6051
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0022 0.0113 0.0232
Schistosoma mansoni ets-related 0.001 0.0002 0.0006
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0022 0.0113 0.0042
Trichomonas vaginalis glucosylceramidase, putative 0.0169 0.1514 0.6051
Brugia malayi RNA binding protein 0.0063 0.0505 0.1789
Echinococcus granulosus expressed conserved protein 0.0092 0.0782 0.2062
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0019 0.0084 0.0221
Mycobacterium ulcerans chorismate synthase 0.106 1 1
Trichomonas vaginalis glucosylceramidase, putative 0.0258 0.2359 0.9426
Trichomonas vaginalis glucosylceramidase, putative 0.0258 0.2359 0.9426
Brugia malayi Histone deacetylase 1 0.0261 0.2383 0.8475
Trypanosoma cruzi histone deacetylase 1, putative 0.0261 0.2383 0.8412
Plasmodium falciparum protoporphyrinogen oxidase 0.0022 0.0113 0.0042
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0022 0.0113 0.0042
Trypanosoma brucei histone deacetylase, putative 0.0306 0.2812 1
Echinococcus multilocularis muscleblind protein 0.0149 0.1323 0.1434
Plasmodium falciparum histone deacetylase, putative 0.0306 0.2812 0.276
Mycobacterium ulcerans 3-phosphoshikimate 1-carboxyvinyltransferase 0.0294 0.2703 0.2703
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0019 0.0084 0.0091
Trichomonas vaginalis conserved hypothetical protein 0.0042 0.0304 0.1216
Trichomonas vaginalis glucosylceramidase, putative 0.0258 0.2359 0.9426
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0022 0.0113 0.0113
Mycobacterium leprae Chorismate synthase AroF (5-enolpyruvylshikimate-3-phosphate phospholyase). 0.0523 0.4882 1
Schistosoma mansoni hypothetical protein 0.0041 0.029 0.0764
Mycobacterium ulcerans acyl-CoA synthetase 0.0024 0.0128 0.0128
Echinococcus granulosus lysine specific histone demethylase 1A 0.0022 0.0113 0.0298
Brugia malayi latrophilin 2 splice variant baaae 0.0041 0.0294 0.1039
Chlamydia trachomatis dehyroquinate synthase 0.0114 0.0993 0.0928
Schistosoma mansoni hypothetical protein 0.0041 0.0294 0.0776
Loa Loa (eye worm) glutaminase 0.0273 0.2502 0.8898
Echinococcus multilocularis muscleblind protein 1 0.0149 0.1323 0.1434
Leishmania major histone deacetylase, putative 0.0261 0.2383 0.8412
Schistosoma mansoni cpg binding protein 0.0037 0.0252 0.0663
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0292 0.2683 0.5496
Toxoplasma gondii histone lysine methyltransferase SET1 0.0066 0.0528 0.042
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.2383 0.9524
Echinococcus multilocularis histone deacetylase 6 0.0306 0.2812 0.3047
Loa Loa (eye worm) hypothetical protein 0.0177 0.1587 0.5639
Echinococcus multilocularis cpg binding protein 0.0037 0.0252 0.0273
Loa Loa (eye worm) hypothetical protein 0.006 0.0476 0.1685
Brugia malayi F/Y-rich N-terminus family protein 0.0011 0.0003 0.0003
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0024 0.0128 0.0128
Echinococcus multilocularis histone deacetylase 0.0306 0.2812 0.3047
Echinococcus multilocularis dnaJ subfamily B 0.0409 0.3793 0.411
Brugia malayi RNA recognition motif domain containing protein 0.0063 0.0505 0.1789
Loa Loa (eye worm) latrophilin receptor protein 2 0.0019 0.0084 0.029
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0261 0.2383 0.9524
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0429 0.113
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0024 0.0128 0.0262
Plasmodium vivax histone deacetylase, putative 0.0306 0.2812 0.276
Loa Loa (eye worm) hypothetical protein 0.0183 0.1644 0.5841
Loa Loa (eye worm) hypothetical protein 0.0022 0.0113 0.0394
Entamoeba histolytica histone deacetylase, putative 0.0261 0.2383 1
Loa Loa (eye worm) glutaminase 2 0.0273 0.2502 0.8898
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0429 0.113
Loa Loa (eye worm) hypothetical protein 0.0025 0.0142 0.0498
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.1601 0.6397
Echinococcus multilocularis protein dispatched 1 0.0048 0.0361 0.0391
Echinococcus granulosus lysine specific histone demethylase 1A 0.0022 0.0113 0.0298
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0022 0.0113 0.0042
Schistosoma mansoni histone deacetylase hda2 0.0129 0.1128 0.2973
Echinococcus multilocularis ets variant gene 4 0.001 0.0002 0.0003
Echinococcus multilocularis Niemann Pick C1 protein 0.0098 0.0839 0.0909
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0072 0.0591 0.2096
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0055 0.0429 0.113
Loa Loa (eye worm) hypothetical protein 0.0022 0.0113 0.0394
Loa Loa (eye worm) histone deacetylase 0.0306 0.2812 1
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0042 0.0304 0.1075
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0024 0.0133 0.002
Loa Loa (eye worm) hypothetical protein 0.0022 0.0113 0.0394
Brugia malayi histone deacetylase 3 (HD3) 0.0261 0.2383 0.8475
Brugia malayi CXXC zinc finger family protein 0.0035 0.0233 0.082
Toxoplasma gondii shikimate dehydrogenase substrate binding domain-containing protein 0.0294 0.2703 0.2619
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0505 0.1331
Schistosoma mansoni ets 0.001 0.0002 0.0006
Loa Loa (eye worm) histone deacetylase 11 0.0129 0.1128 0.4005
Loa Loa (eye worm) pigment dispersing factor receptor c 0.006 0.0476 0.1685
Loa Loa (eye worm) hypothetical protein 0.0018 0.0071 0.0244
Echinococcus multilocularis histone deacetylase 8 0.0129 0.1128 0.1222
Plasmodium vivax histone deacetylase 2, putative 0.0306 0.2812 0.276
Loa Loa (eye worm) hypothetical protein 0.0019 0.0084 0.029
Echinococcus multilocularis protein patched 0.0042 0.0304 0.033
Echinococcus granulosus histone deacetylase 7 0.0306 0.2812 0.7414
Echinococcus granulosus histone deacetylase 1 0.0261 0.2383 0.6284
Toxoplasma gondii histone deacetylase HDAC4 0.0129 0.1128 0.1026
Trypanosoma cruzi histone deacetylase, putative 0.0129 0.1128 0.3759
Toxoplasma gondii histone deacetylase HDAC2 0.0261 0.2383 0.2296
Echinococcus granulosus muscleblind protein 0.0149 0.1323 0.3489
Brugia malayi Ets-domain containing protein 0.0072 0.0591 0.2096
Mycobacterium ulcerans monoamine oxidase 0.0022 0.0113 0.0113
Echinococcus multilocularis histone deacetylase 1 0.0261 0.2383 0.2583
Toxoplasma gondii LsmAD domain-containing protein 0.0025 0.0142 0.0029
Treponema pallidum UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.018 0.1613 1
Loa Loa (eye worm) hypothetical protein 0.0098 0.0839 0.2977
Schistosoma mansoni histone deacetylase 1 2 3 0.0129 0.1128 0.2973
Loa Loa (eye worm) O-glycosyl hydrolase family 30 protein 0.0258 0.2359 0.8387
Echinococcus granulosus ewsr:fli fusion protein type 0.001 0.0002 0.0006
Trichomonas vaginalis glucosylceramidase, putative 0.0258 0.2359 0.9426
Plasmodium falciparum histone deacetylase 1 0.0261 0.2383 0.2329
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD35 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0062 0.0127
Brugia malayi Calcitonin receptor-like protein seb-1 0.006 0.0476 0.1685
Schistosoma mansoni hypothetical protein 0.0041 0.029 0.0764
Mycobacterium ulcerans hypothetical protein 0.0024 0.0128 0.0128
Onchocerca volvulus 0.0024 0.0128 0.0106
Trypanosoma cruzi histone deacetylase 1, putative 0.0261 0.2383 0.8412
Trypanosoma cruzi histone deacetylase, putative 0.0306 0.2812 1
Echinococcus multilocularis histone deacetylase 6 0.0306 0.2812 0.3047
Mycobacterium ulcerans oxidoreductase 0.0022 0.0113 0.0113
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0022 0.0113 0.0298
Echinococcus granulosus protein C ets 2 0.001 0.0002 0.0006
Trypanosoma brucei histone deacetylase 3 0.0306 0.2812 1
Echinococcus granulosus ETS transcription factor Elf 2 0.001 0.0002 0.0006
Echinococcus multilocularis GPCR, family 2 0.0019 0.0084 0.0091
Trypanosoma cruzi histone deacetylase, putative 0.0129 0.1128 0.3759
Loa Loa (eye worm) hypothetical protein 0.0022 0.0113 0.0394
Schistosoma mansoni elf1 0.001 0.0002 0.0006
Schistosoma mansoni glutaminase 0.0273 0.2502 0.6598
Echinococcus granulosus histone deacetylase 3 0.0261 0.2383 0.6284
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD7 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0017 0.0062 0.0127
Trypanosoma brucei histone deacetylase 4 0.0306 0.2812 1
Loa Loa (eye worm) histone deacetylase 1 0.0261 0.2383 0.8475
Echinococcus multilocularis GA binding protein alpha chain 0.0072 0.0591 0.0641
Echinococcus multilocularis ETS transcription factor Elf 1 0.001 0.0002 0.0003
Toxoplasma gondii histone deacetylase HDAC3 0.0261 0.2383 0.2296
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0024 0.0128 0.0262
Loa Loa (eye worm) hypothetical protein 0.0018 0.0071 0.0244
Chlamydia trachomatis UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.018 0.1613 0.1553
Mycobacterium tuberculosis 3-phosphoshikimate 1-carboxyvinyltransferase AroA (5-enolpyruvylshikimate-3-phosphate synthase) (EPSP synthase) (EPSPS) 0.0114 0.0993 0.2033
Brugia malayi CHE-14 protein 0.0042 0.0304 0.1075
Schistosoma mansoni hypothetical protein 0.0041 0.029 0.0764
Mycobacterium ulcerans glutaminase 0.0273 0.2502 0.2502
Trypanosoma brucei histone deacetylase 2 0.0129 0.1128 0.3691
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0022 0.0113 0.0042
Loa Loa (eye worm) hypothetical protein 0.0022 0.0113 0.0394
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0018 0.0071 0.0145
Mycobacterium ulcerans dehydrogenase 0.0022 0.0113 0.0113
Mycobacterium tuberculosis Conserved hypothetical protein 0.0022 0.0113 0.0232
Brugia malayi hypothetical protein 0.0016 0.0057 0.0195
Schistosoma mansoni ets-related 0.022 0.1994 0.5256
Mycobacterium leprae 3-dehydroquinate synthase AroB 0.0114 0.0993 0.2033
Echinococcus granulosus Niemann Pick C1 protein 0.0098 0.0839 0.2212
Leishmania major hypothetical protein, conserved 0.0025 0.0142 0.0108
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.006 0.0476 0.1685
Schistosoma mansoni hypothetical protein 0.0041 0.029 0.0764
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0019 0.0084 0.0221
Schistosoma mansoni hypothetical protein 0.0011 0.001 0.0026
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0505 0.1331
Schistosoma mansoni niemann-pick C1 (NPC1) 0.01 0.0853 0.225
Mycobacterium leprae probable 3-phosphoshikimate 1-carboxyvinyl transferase AroA (5-ENOLPYRUVYLSHIKIMATE-3-PHOSPHATE SYNTHASE) (EPSP SYNTHASE) (EPSPS 0.0294 0.2703 0.5537
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0022 0.0113 0.0298
Mycobacterium ulcerans UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.018 0.1613 0.1613
Schistosoma mansoni amine oxidase 0.0022 0.0113 0.0298
Schistosoma mansoni amine oxidase 0.0022 0.0113 0.0298
Loa Loa (eye worm) histone deacetylase 7A 0.0306 0.2812 1
Echinococcus granulosus tar DNA binding protein 0.0063 0.0505 0.1331
Chlamydia trachomatis protoporphyrinogen oxidase 0.0022 0.0113 0.0042
Plasmodium vivax chorismate synthase 0.106 1 1
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0505 0.1331
Plasmodium falciparum chorismate synthase 0.106 1 1
Onchocerca volvulus Glucosylceramidase homolog 0.0169 0.1514 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0128 0.0055
Brugia malayi glutaminase DH11.1 0.0273 0.2502 0.8898
Echinococcus multilocularis expressed conserved protein 0.0092 0.0782 0.0848
Schistosoma mansoni histone deacetylase 0.0261 0.2383 0.6284
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0128 0.0055
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0063 0.0505 0.1789
Loa Loa (eye worm) histone methyltransferase 0.0011 0.0005 0.0008
Echinococcus granulosus GA binding protein alpha chain 0.0072 0.0591 0.1559
Schistosoma mansoni patched 1 0.0042 0.0304 0.0802
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0055 0.0429 0.1517
Trichomonas vaginalis glucosylceramidase, putative 0.0178 0.1601 0.6397
Trichomonas vaginalis histone deacetylase 1, 2 ,3, putative 0.0261 0.2383 0.9524
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0024 0.0128 0.0262
Chlamydia trachomatis phosphoshikimate 1-carboxyl vinyltransferase 0.0294 0.2703 0.2651
Leishmania major histone deacetylase, putative 0.0306 0.2812 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0055 0.0429 0.113
Mycobacterium ulcerans 3-dehydroquinate synthase 0.0114 0.0993 0.0993
Brugia malayi hypothetical protein 0.0022 0.0113 0.0394
Echinococcus multilocularis Ataxin 2, N terminal,domain containing protein 0.0011 0.001 0.0011
Trypanosoma brucei histone deacetylase 1 0.0261 0.2383 0.8395
Schistosoma mansoni hypothetical protein 0.0019 0.0084 0.0221
Plasmodium falciparum ataxin-2 like protein, putative 0.0025 0.0142 0.0072
Trichomonas vaginalis glutaminase, putative 0.0273 0.2502 1
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0022 0.0113 0.0123
Echinococcus multilocularis ETS transcription factor Elf 2 0.001 0.0002 0.0003
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylglucosamine 1-carboxyvinyltransferase 0.018 0.1613 1
Schistosoma mansoni gabp alpha 0.0072 0.0591 0.1559
Trichomonas vaginalis histone deacetylase, putative 0.0261 0.2383 0.9524
Brugia malayi SWIRM domain containing protein 0.0022 0.0113 0.0394
Brugia malayi histone deacetylase 1 (HD1) 0.0261 0.2383 0.8475
Echinococcus multilocularis ETS transcription factor Elf 5 0.001 0.0002 0.0003
Toxoplasma gondii chorismate synthase, putative 0.106 1 1
Echinococcus granulosus histone deacetylase 0.0306 0.2812 0.7414
Loa Loa (eye worm) hypothetical protein 0.0022 0.0113 0.0394
Loa Loa (eye worm) hypothetical protein 0.0018 0.0071 0.0244
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0055 0.0429 0.0464
Echinococcus granulosus Ataxin 2 N terminaldomain containing protein 0.0011 0.001 0.0026
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0024 0.0128 0.0128
Brugia malayi TAR-binding protein 0.0063 0.0505 0.1789
Leishmania major 4-coumarate:coa ligase-like protein 0.0024 0.0128 0.0055
Echinococcus multilocularis 0.0022 0.0113 0.0123
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0018 0.0071 0.0071
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0011 0.0005 0.0005
Echinococcus granulosus Niemann Pick C1 protein 0.0141 0.1241 0.3271
Schistosoma mansoni tar DNA-binding protein 0.0063 0.0505 0.1331
Brugia malayi Ets-domain containing protein 0.0072 0.0591 0.2096
Toxoplasma gondii histone deacetylase HDAC5 0.0129 0.1128 0.1026
Brugia malayi histone deacetylase 11 0.0129 0.1128 0.4005
Echinococcus granulosus sterol regulatory element binding protein 0.0042 0.0304 0.0802
Echinococcus granulosus GPCR family 2 0.0019 0.0084 0.0221
Schistosoma mansoni hypothetical protein 0.0019 0.0084 0.0221
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0314 0.2894 0.2894
Loa Loa (eye worm) hypothetical protein 0.0149 0.1323 0.4701

Activities

Activity type Activity value Assay description Source Reference
Potency (functional) = 3.5481 um PUBCHEM_BIOASSAY: qHTS Assay for Rab9 Promoter Activators. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 5.0119 uM PubChem BioAssay. qHTS of GLP-1 Receptor Inverse Agonists (Inhibition Mode). (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 10 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) 11.5774 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that induce genotoxicity in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493106, AID493143] 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) 14.7157 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) = 15.8489 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
Potency (functional) 21.3313 uM PUBCHEM_BIOASSAY: qHTS profiling assay for firefly luciferase inhibitor/activator using purified enzyme and Km concentrations of substrates (counterscreen for miR-21 project). (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID2288, AID2289, AID2598, AID411] ChEMBL. No reference
Potency (functional) = 22.3872 um PUBCHEM_BIOASSAY: qHTS Assay for Enhancers of SMN2 Splice Variant Expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 22.3872 uM PUBCHEM_BIOASSAY: qHTS for Inhibitors of binding or entry into cells for Lassa Virus. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID463114, AID540249] ChEMBL. No reference
Potency (functional) 25.1189 uM PubChem BioAssay. qHTS for Inhibitors of ATXN expression. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 25.9185 uM PUBCHEM_BIOASSAY: qHTS screen for small molecules that inhibit ELG1-dependent DNA repair in human embryonic kidney (HEK293T) cells expressing luciferase-tagged ELG1. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493107, AID493125] ChEMBL. No reference
Potency (functional) 29.0929 uM PUBCHEM_BIOASSAY: Nrf2 qHTS screen for inhibitors. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID493153, AID493163, AID504648] ChEMBL. No reference
Potency (functional) 35.4813 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of Histone Lysine Methyltransferase G9a. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504404] ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of BAZ2B. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504391] ChEMBL. No reference
Potency (functional) 56.2341 uM PUBCHEM_BIOASSAY: qHTS Assay for Inhibitors of JMJD2A-Tudor Domain. (Class of assay: confirmatory) [Related pubchem assays (depositor defined):AID504402] ChEMBL. No reference
Potency (functional) 79.4328 uM PubChem BioAssay. qHTS Assay to Find Inhibitors of Pin1. (Class of assay: confirmatory) 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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

No literature references available for this target.

If you have references for this compound, please enter them in a user comment (below) or Contact us.