Detailed information for compound 317949

Basic information

Technical information
  • TDR Targets ID: 317949
  • Name: (3S)-5-benzylsulfanyl-3-[[(2S)-2-[(2-hydroxy- 2-methylpropanoyl)amino]-3-methylbutanoyl]ami no]-4-oxopentanoic acid
  • MW: 438.538 | Formula: C21H30N2O6S
  • H donors: 4 H acceptors: 6 LogP: 1.65 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: OC(=O)C[C@@H](C(=O)CSCc1ccccc1)NC(=O)[C@H](C(C)C)NC(=O)C(O)(C)C
  • InChi: 1S/C21H30N2O6S/c1-13(2)18(23-20(28)21(3,4)29)19(27)22-15(10-17(25)26)16(24)12-30-11-14-8-6-5-7-9-14/h5-9,13,15,18,29H,10-12H2,1-4H3,(H,22,27)(H,23,28)(H,25,26)/t15-,18-/m0/s1
  • InChiKey: NFIKFLKFPBETBR-YJBOKZPZSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (3S)-5-benzylsulfanyl-3-[[(2S)-2-[(2-hydroxy-2-methyl-propanoyl)amino]-3-methyl-butanoyl]amino]-4-oxo-pentanoic acid
  • (3S)-5-(benzylthio)-3-[[(2S)-2-[(2-hydroxy-2-methyl-1-oxopropyl)amino]-3-methyl-1-oxobutyl]amino]-4-oxopentanoic acid
  • (3S)-5-(benzylthio)-3-[[(2S)-2-[(2-hydroxy-2-methyl-propanoyl)amino]-3-methyl-butanoyl]amino]-4-keto-valeric acid
  • (3S)-3-[[(2S)-2-[(2-hydroxy-2-methylpropanoyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(phenylmethylsulfanyl)pentanoic acid
  • (3S)-3-[[(2S)-2-[(2-hydroxy-2-methyl-propanoyl)amino]-3-methyl-butanoyl]amino]-4-oxo-5-(phenylmethylsulfanyl)pentanoic acid
  • (3S)-3-[[(2S)-2-[(2-hydroxy-2-methyl-1-oxopropyl)amino]-3-methyl-1-oxobutyl]amino]-4-oxo-5-(phenylmethylthio)pentanoic acid

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens caspase 1, apoptosis-related cysteine peptidase Starlite/ChEMBL References
Homo sapiens caspase 8, apoptosis-related cysteine peptidase Starlite/ChEMBL References
Homo sapiens caspase 3, apoptosis-related cysteine peptidase Starlite/ChEMBL References
Homo sapiens caspase 7, apoptosis-related cysteine peptidase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni caspase-7 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase 3 Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K04397 caspase 7, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma mansoni caspase-3 (C14 family) Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Schistosoma japonicum ko:K02187 caspase 3, apoptosis-related cysteine protease, putative Get druggable targets OG5_130238 All targets in OG5_130238
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Brugia malayi Cell death protein 3 precursor caspase 3, apoptosis-related cysteine peptidase 277 aa 253 aa 38.7 %
Brugia malayi Cell death protein 3 precursor caspase 7, apoptosis-related cysteine peptidase 303 aa 256 aa 37.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0107 0.153 0.667
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0009 0.0054 0.0043
Echinococcus granulosus lysine specific histone demethylase 1A 0.0019 0.0205 0.0194
Trypanosoma cruzi metacaspase 5, putative 0.0107 0.153 0.7852
Mycobacterium tuberculosis Probable polyketide synthase Pks7 0.0011 0.008 0.0207
Loa Loa (eye worm) hhat protein 0.0065 0.0896 0.0896
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0896 0.3892
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.153 0.667
Brugia malayi Protein kinase domain containing protein 0.0058 0.0783 0.0795
Onchocerca volvulus 0.0065 0.0896 0.0896
Echinococcus granulosus transmembrane protease serine 3 0.002 0.0207 0.0195
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0107 0.153 0.667
Schistosoma mansoni amine oxidase 0.0019 0.0205 0.0194
Echinococcus multilocularis atpase aaa+ type core atpase aaa type core 0.0342 0.5097 0.5091
Plasmodium vivax protoporphyrinogen oxidase, putative 0.0019 0.0205 0.0236
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.0207 0.0195
Onchocerca volvulus 0.002 0.0207 0.0185
Giardia lamblia CAMP-specific 3,5-cyclic phosphodiesterase 4B 0.0191 0.2807 0.5
Mycobacterium tuberculosis Probable polyketide synthase Pks5 0.001 0.0065 0.0168
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0107 0.153 0.5426
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0191 0.2807 0.2799
Brugia malayi CXXC zinc finger family protein 0.0029 0.0344 0.0342
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.0225 0.1032
Loa Loa (eye worm) hypothetical protein 0.0019 0.0205 0.0205
Echinococcus multilocularis caspase 2 0.0157 0.2283 0.2274
Mycobacterium leprae Probable multifunctional mycocerosic acid synthase membrane associated enzyme Mas 0.0011 0.008 0.3375
Echinococcus multilocularis dnaJ subfamily B 0.0173 0.2527 0.2518
Loa Loa (eye worm) hypothetical protein 0.0018 0.0178 0.0178
Plasmodium vivax hypothetical protein, conserved 0.0019 0.0205 0.0236
Onchocerca volvulus 0.002 0.0207 0.0185
Echinococcus granulosus glycoprotein Antigen 5 0.002 0.0207 0.0195
Echinococcus granulosus lysophospholipid acyltransferase 7 0.0065 0.0896 0.0886
Echinococcus granulosus Mastin 0.002 0.0207 0.0195
Trichomonas vaginalis sucrase-isomaltase, putative 0.0021 0.0225 0.0949
Echinococcus granulosus caspase 2 0.0157 0.2283 0.2274
Plasmodium vivax hypothetical protein, conserved 0.0019 0.0205 0.0236
Loa Loa (eye worm) hypothetical protein 0.0065 0.0896 0.0896
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.153 0.667
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0191 0.2807 0.2799
Echinococcus multilocularis lysosomal alpha glucosidase 0.0094 0.1328 0.1318
Mycobacterium ulcerans polyketide synthase 0.0011 0.007 0.0132
Brugia malayi Cell death protein 3 precursor 0.0157 0.2283 0.2339
Trypanosoma brucei glycerol uptake protein, putative 0.0065 0.0896 0.454
Loa Loa (eye worm) hypothetical protein 0.0008 0.0028 0.0028
Brugia malayi MBOAT family protein 0.0065 0.0896 0.0911
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0107 0.153 0.667
Echinococcus granulosus o acyltransferase membrane bound domain 0.0065 0.0896 0.0886
Onchocerca volvulus 0.001 0.006 0.0033
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.002 0.0207 0.0195
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.0207 0.0195
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0207 0.0195
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0008 0.0028 0.0016
Loa Loa (eye worm) MBOAT family protein 0.0065 0.0896 0.0896
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSB 0.0008 0.0039 0.1207
Loa Loa (eye worm) low-density lipoprotein receptor repeat class B containing protein 0.0013 0.011 0.011
Echinococcus granulosus o acyltransferase membrane bound domain 0.0065 0.0896 0.0886
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0107 0.153 0.667
Echinococcus multilocularis 0.0019 0.0205 0.0194
Echinococcus granulosus neutral alpha glucosidase AB 0.0021 0.0225 0.0214
Toxoplasma gondii histone lysine-specific demethylase LSD1/BHC110/KDMA1A 0.0021 0.0232 0.0779
Brugia malayi MBOAT family protein 0.0065 0.0896 0.0911
Plasmodium falciparum metacaspase-like protein 0.0107 0.153 1
Echinococcus multilocularis cpg binding protein 0.003 0.0369 0.0358
Mycobacterium tuberculosis Probable polyketide synthase Pks1 0.0008 0.0025 0.0063
Plasmodium falciparum diacylglycerol O-acyltransferase 0.0065 0.0896 0.5331
Schistosoma mansoni egf-like domain protein 0.0013 0.011 0.0098
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0065 0.0896 1
Brugia malayi Fibulin-1 precursor 0.0013 0.011 0.0101
Toxoplasma gondii histone lysine-specific demethylase 0.0019 0.0205 0.0684
Loa Loa (eye worm) hypothetical protein 0.0065 0.0896 0.0896
Schistosoma mansoni hypothetical protein 0.002 0.0207 0.0195
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0207 0.0195
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0207 0.0195
Echinococcus multilocularis protein cysteine N palmitoyltransferase 0.0065 0.0896 0.0886
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0011 0.007 0.0132
Loa Loa (eye worm) hypothetical protein 0.0065 0.0896 0.0896
Brugia malayi mucosa associated lymphoid tissue lymphoma translocation protein 1 0.0107 0.153 0.1563
Echinococcus multilocularis mixed lineage leukemia protein mll 0.0008 0.0028 0.0016
Onchocerca volvulus 0.002 0.0207 0.0185
Trichomonas vaginalis alpha-glucosidase, putative 0.0021 0.0225 0.0949
Echinococcus multilocularis diacylglycerol O acyltransferase 1 0.0065 0.0896 0.0886
Schistosoma mansoni camp-specific 35-cyclic phosphodiesterase 0.0191 0.2807 0.2799
Echinococcus multilocularis tissue type plasminogen activator 0.0017 0.0173 0.0162
Mycobacterium leprae Polyketide synthase Pks13 0.0016 0.0149 0.7016
Loa Loa (eye worm) fatty acid synthase 0.001 0.0068 0.0068
Loa Loa (eye worm) transcription factor SMAD2 0.005 0.0674 0.0674
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0018 0.018 0.0594
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0065 0.0896 1
Loa Loa (eye worm) hypothetical protein 0.0013 0.011 0.011
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.002 0.0207 0.0201
Mycobacterium ulcerans polyketide synthase 0.0011 0.008 0.0157
Toxoplasma gondii hypothetical protein 0.0065 0.0896 0.3158
Loa Loa (eye worm) hypothetical protein 0.0019 0.0205 0.0205
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0065 0.0896 0.0886
Loa Loa (eye worm) MBOAT family protein 0.0065 0.0896 0.0896
Echinococcus multilocularis caspase 3 0.0176 0.2572 0.2563
Loa Loa (eye worm) hypothetical protein 0.0017 0.0173 0.0173
Brugia malayi Glycosyl hydrolases family 31 protein 0.0094 0.1328 0.1355
Loa Loa (eye worm) membrane bound O-acyltransferase domain containing 1 0.0065 0.0896 0.0896
Echinococcus granulosus microtubule associated protein 2 0.0291 0.4324 0.4317
Trichomonas vaginalis set domain proteins, putative 0.0137 0.1981 0.8649
Echinococcus multilocularis membrane bound acyltransferase:hhat 0.0065 0.0896 0.0886
Loa Loa (eye worm) TK/ROR protein kinase 0.0017 0.0173 0.0173
Mycobacterium leprae Probable polyketide synthase Pks1 0.0011 0.008 0.3375
Brugia malayi Trypsin family protein 0.002 0.0207 0.0201
Echinococcus multilocularis caspase 0.0282 0.4191 0.4184
Onchocerca volvulus Cell death protein 3 homolog 0.0157 0.2283 0.2326
Onchocerca volvulus 0.0029 0.0344 0.0326
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSC 0.0011 0.008 0.3375
Echinococcus multilocularis laminin 0.0013 0.011 0.0098
Brugia malayi Beta-ketoacyl synthase, N-terminal domain containing protein 0.0011 0.007 0.006
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0021 0.023 0.0224
Loa Loa (eye worm) hhat protein 0.0065 0.0896 0.0896
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0106 0.1518 0.1508
Brugia malayi glutaminase DH11.1 0.0157 0.2289 0.2345
Toxoplasma gondii calcium binding egf domain-containing protein 0.0013 0.011 0.0342
Echinococcus granulosus Tolloid protein 1 0.0013 0.011 0.0098
Mycobacterium ulcerans dehydrogenase 0.0019 0.0205 0.0464
Loa Loa (eye worm) hypothetical protein 0.002 0.0207 0.0207
Trichomonas vaginalis alpha-glucosidase, putative 0.0008 0.0028 0.0083
Toxoplasma gondii type I fatty acid synthase, putative 0.0007 0.0024 0.0036
Mycobacterium tuberculosis Polyketide synthase Pks12 0.0011 0.008 0.0207
Echinococcus granulosus laminin 0.0013 0.011 0.0098
Echinococcus multilocularis caspase 8 0.0107 0.153 0.152
Trichomonas vaginalis alpha-glucosidase, putative 0.0008 0.0028 0.0083
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0896 0.3892
Loa Loa (eye worm) hypothetical protein 0.0107 0.153 0.153
Trypanosoma cruzi UDP-galactopyranose mutase 0.0019 0.0205 0.0927
Schistosoma mansoni alpha glucosidase 0.0021 0.0225 0.0214
Schistosoma mansoni hypothetical protein 0.0173 0.2527 0.2518
Schistosoma mansoni cpg binding protein 0.003 0.0369 0.0358
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.002 0.0207 0.0195
Mycobacterium ulcerans multifunctional mycocerosic acid synthase membrane-associated Mas 0.0011 0.008 0.0157
Leishmania major glycerol uptake protein, putative 0.0065 0.0896 0.454
Mycobacterium tuberculosis Probable polyketide synthase Pks8 0.0009 0.0041 0.0105
Onchocerca volvulus 0.002 0.0207 0.0185
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0008 0.0028 0.0083
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0008 0.0028 0.0083
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0207 0.0195
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0191 0.2807 0.2799
Mycobacterium ulcerans monoamine oxidase 0.0019 0.0205 0.0464
Loa Loa (eye worm) hypothetical protein 0.0666 1 1
Brugia malayi Pre-SET motif family protein 0.012 0.1731 0.177
Onchocerca volvulus 0.002 0.0207 0.0185
Mycobacterium ulcerans Type I modular polyketide synthase 0.0011 0.007 0.0132
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0107 0.153 0.667
Mycobacterium tuberculosis Phenyloxazoline synthase MbtB (phenyloxazoline synthetase) 0.001 0.006 0.0153
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSD 0.0011 0.007 0.2852
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0021 0.0225 0.2273
Mycobacterium ulcerans protoporphyrinogen oxidase 0.0019 0.0205 0.0464
Brugia malayi Trypsin family protein 0.002 0.0207 0.0201
Toxoplasma gondii glycosyl hydrolase, family 31 protein 0.0021 0.0225 0.0756
Loa Loa (eye worm) CXXC zinc finger family protein 0.0029 0.0344 0.0344
Entamoeba histolytica hypothetical protein, conserved 0.0065 0.0896 1
Schistosoma mansoni hypothetical protein 0.0065 0.0896 0.0886
Schistosoma mansoni alpha-glucosidase 0.0081 0.1131 0.112
Echinococcus granulosus membrane bound acyltransferase:hhat 0.0065 0.0896 0.0886
Echinococcus granulosus o acyltransferase membrane bound domain 0.0065 0.0896 0.0886
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0018 0.018 0.0168
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0094 0.1328 0.1328
Mycobacterium ulcerans oxidoreductase 0.0019 0.0205 0.0464
Loa Loa (eye worm) hypothetical protein 0.0106 0.1518 0.1518
Echinococcus granulosus sodium bile acid cotransporter 0.0648 0.9723 0.9723
Brugia malayi oxidoreductase, zinc-binding dehydrogenase family protein 0.002 0.0213 0.0207
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0207 0.0195
Brugia malayi MBOAT family protein 0.0065 0.0896 0.0911
Schistosoma mansoni mixed-lineage leukemia protein mll 0.0061 0.084 0.0829
Trypanosoma cruzi hypothetical protein, conserved 0.0017 0.0173 0.0759
Entamoeba histolytica hypothetical protein 0.0038 0.049 0.5326
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0065 0.0896 0.0886
Trichomonas vaginalis alpha-glucosidase, putative 0.0008 0.0028 0.0083
Treponema pallidum alginate O-acetylation protein (algI) 0.0065 0.0896 1
Leishmania major glycerol uptake protein, putative 0.0065 0.0896 0.454
Loa Loa (eye worm) latrophilin receptor protein 2 0.0007 0.0012 0.0012
Plasmodium falciparum conserved Plasmodium protein, unknown function 0.0019 0.0205 0.0236
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.002 0.0207 0.0195
Toxoplasma gondii 3'5'-cyclic nucleotide phosphodiesterase domain-containing protein 0.0191 0.2807 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.0207 0.0195
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0207 0.0195
Trypanosoma brucei metacaspase MCA3 0.0107 0.153 0.7852
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0207 0.0195
Loa Loa (eye worm) cyclic AMP specific phosphodiesterase PDE4D5A 0.0191 0.2807 0.2807
Echinococcus granulosus histone lysine methyltransferase setb 0.0018 0.018 0.0168
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0008 0.0039 0.0056
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0065 0.0896 0.0886
Trichomonas vaginalis alpha-glucosidase, putative 0.0021 0.0225 0.0949
Loa Loa (eye worm) hypothetical protein 0.0157 0.2283 0.2283
Trypanosoma brucei metacaspase MCA2 0.0107 0.153 0.7852
Schistosoma mansoni sterol O-acyltransferase 1 0.0666 1 1
Trypanosoma cruzi GUP1, putative 0.0065 0.0896 0.454
Loa Loa (eye worm) hypothetical protein 0.0014 0.0129 0.0129
Onchocerca volvulus 0.0017 0.0173 0.015
Echinococcus granulosus sodium bile acid cotransporter 0.0648 0.9723 0.9723
Plasmodium vivax SET domain protein, putative 0.0018 0.018 0.0051
Mycobacterium ulcerans hypothetical protein 0.002 0.0207 0.0468
Schistosoma mansoni hypothetical protein 0.0014 0.0129 0.0117
Loa Loa (eye worm) glycosyl hydrolase family 31 protein 0.0021 0.0225 0.0225
Loa Loa (eye worm) MBOAT family protein 0.0065 0.0896 0.0896
Leishmania major ferric reductase, putative 0.0134 0.194 1
Brugia malayi AMP-binding enzyme family protein 0.001 0.006 0.0049
Plasmodium falciparum metacaspase 1 0.0107 0.153 1
Brugia malayi Protein kinase domain containing protein 0.0017 0.0173 0.0166
Trypanosoma cruzi glycerol uptake protein, putative 0.0065 0.0896 0.454
Echinococcus multilocularis Tolloid protein 1 0.0013 0.011 0.0098
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsA 0.0011 0.007 0.0181
Brugia malayi MBOAT family protein 0.0065 0.0896 0.0911
Loa Loa (eye worm) hypothetical protein 0.0019 0.0205 0.0205
Echinococcus multilocularis o acyltransferase (membrane bound) domain 0.0065 0.0896 0.0886
Entamoeba histolytica hypothetical protein 0.0065 0.0896 1
Trypanosoma cruzi glycerol uptake protein, putative 0.0065 0.0896 0.454
Schistosoma mansoni leukocyte receptor cluster (lrc) member 4 protein 0.0065 0.0896 0.0886
Mycobacterium ulcerans thioesterase TesA 0.0009 0.0043 0.0067
Echinococcus multilocularis cAMP specific 3',5' cyclic phosphodiesterase 0.0191 0.2807 0.2799
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0191 0.2807 0.2799
Schistosoma mansoni subfamily M12A unassigned peptidase (M12 family) 0.0013 0.011 0.0098
Loa Loa (eye worm) hypothetical protein 0.0021 0.023 0.023
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.012 0.1731 0.1731
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0107 0.153 0.667
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsD 0.0011 0.007 0.0181
Mycobacterium ulcerans Type I modular polyketide synthase 0.0011 0.007 0.0132
Plasmodium vivax metacaspase 1, putative 0.0107 0.153 1
Schistosoma mansoni caspase-7 (C14 family) 0.0282 0.4191 0.4184
Loa Loa (eye worm) hypothetical protein 0.002 0.0207 0.0207
Trypanosoma cruzi UDP-galactopyranose mutase 0.0019 0.0205 0.0927
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0276 0.4091 1
Echinococcus multilocularis transmembrane protease serine 3 0.002 0.0207 0.0195
Brugia malayi hypothetical protein 0.005 0.0665 0.0672
Echinococcus multilocularis microtubule associated protein 2 0.0291 0.4324 0.4317
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0205 0.0537
Mycobacterium tuberculosis Polyketide synthase Pks2 0.001 0.0065 0.0168
Loa Loa (eye worm) hypothetical protein 0.005 0.0665 0.0665
Leishmania major metacaspase, putative 0.0107 0.153 0.7852
Mycobacterium leprae PROBABLE THIOESTERASE TESA 0.0009 0.0043 0.1448
Onchocerca volvulus 0.0137 0.1981 0.2014
Mycobacterium ulcerans polyketide synthase Pks13 0.0016 0.0149 0.0326
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0009 0.0054 0.0043
Schistosoma mansoni hypothetical protein 0.005 0.0665 0.0654
Leishmania major UDP-galactopyranose mutase 0.0019 0.0205 0.0927
Loa Loa (eye worm) hypothetical protein 0.0013 0.011 0.011
Schistosoma mansoni diacylglycerol O-acyltransferase 1 0.0065 0.0896 0.0886
Loa Loa (eye worm) hypothetical protein 0.0019 0.0205 0.0205
Schistosoma mansoni microtubule-associated protein tau 0.0291 0.4324 0.4317
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0207 0.0195
Echinococcus granulosus lysine specific histone demethylase 1A 0.0019 0.0205 0.0194
Loa Loa (eye worm) MH2 domain-containing protein 0.005 0.0674 0.0674
Entamoeba histolytica glycosyl hydrolase, family 31 protein 0.0021 0.0225 0.2273
Trichomonas vaginalis conserved hypothetical protein 0.0065 0.0896 0.3892
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.153 0.667
Echinococcus multilocularis lysine specific histone demethylase 1A 0.0019 0.0205 0.0194
Onchocerca volvulus 0.005 0.0665 0.0657
Loa Loa (eye worm) hypothetical protein 0.0013 0.011 0.011
Loa Loa (eye worm) hypothetical protein 0.002 0.0207 0.0207
Brugia malayi Hhat protein 0.0065 0.0896 0.0911
Mycobacterium tuberculosis Probable thioesterase TesA 0.0009 0.0043 0.0111
Brugia malayi amine oxidase, flavin-containing family protein 0.0019 0.0205 0.0199
Leishmania major hypothetical protein, conserved 0.0017 0.0173 0.0759
Onchocerca volvulus 0.0106 0.1518 0.1537
Schistosoma mansoni cpg binding protein 0.0029 0.0344 0.0333
Echinococcus multilocularis lysosomal alpha glucosidase 0.0094 0.1328 0.1318
Trypanosoma cruzi metacaspase, putative 0.0107 0.153 0.7852
Trypanosoma brucei metacaspase 0.0107 0.153 0.7852
Echinococcus multilocularis enteropeptidase 0.002 0.0207 0.0195
Trichomonas vaginalis alpha-glucosidase, putative 0.0008 0.0028 0.0083
Brugia malayi Trypsin family protein 0.0106 0.1518 0.1551
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0065 0.0896 1
Mycobacterium tuberculosis Probable multifunctional mycocerosic acid synthase membrane-associated Mas 0.0011 0.008 0.0207
Loa Loa (eye worm) hypothetical protein 0.0007 0.0012 0.0012
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0017 0.0161 0.0149
Leishmania major glycerol uptake protein, putative 0.0065 0.0896 0.454
Echinococcus granulosus apoptotic protease activating factor 1 0.005 0.0665 0.0654
Toxoplasma gondii acyl-CoA:diacylglycerol acyltransferase 1-related enzyme 0.0065 0.0896 0.3158
Loa Loa (eye worm) bone morphogenetic protein 1b 0.0013 0.011 0.011
Loa Loa (eye worm) hypothetical protein 0.0106 0.1518 0.1518
Onchocerca volvulus Arrow homolog 0.0013 0.011 0.0084
Onchocerca volvulus 0.0648 0.9723 1
Loa Loa (eye worm) CAMK/CAMKL/CHK1 protein kinase 0.0058 0.0783 0.0783
Trichomonas vaginalis alpha-glucosidase, putative 0.0021 0.0225 0.0949
Echinococcus granulosus caspase 8 0.0107 0.153 0.152
Brugia malayi hypothetical protein 0.002 0.0207 0.0201
Echinococcus granulosus diacylglycerol O acyltransferase 1 0.0065 0.0896 0.0886
Trypanosoma cruzi metacaspase 5, putative 0.0107 0.153 0.7852
Echinococcus multilocularis sodium bile acid cotransporter 0.0648 0.9723 0.9723
Schistosoma mansoni sodium-bile acid cotransporter 0.0385 0.5744 0.574
Loa Loa (eye worm) glutaminase 2 0.0157 0.2289 0.2289
Brugia malayi Low-density lipoprotein receptor repeat class B containing protein 0.0013 0.011 0.0101
Brugia malayi Trypsin family protein 0.002 0.0207 0.0201
Echinococcus granulosus cpg binding protein 0.003 0.0369 0.0358
Loa Loa (eye worm) hypothetical protein 0.0648 0.9723 0.9723
Loa Loa (eye worm) hypothetical protein 0.0019 0.0205 0.0205
Echinococcus granulosus lysosomal alpha glucosidase 0.0094 0.1328 0.1318
Onchocerca volvulus 0.0087 0.1222 0.1232
Loa Loa (eye worm) multiple epidermal growth factor-like domains 6 0.0013 0.011 0.011
Mycobacterium tuberculosis Phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0011 0.007 0.0181
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0134 0.194 1
Brugia malayi Probable 3',5'-cyclic phosphodiesterase R153.1, putative 0.0191 0.2807 0.2879
Schistosoma mansoni hypothetical protein 0.002 0.0207 0.0195
Loa Loa (eye worm) blistered cuticle protein 3 0.0285 0.4235 0.4235
Schistosoma mansoni alpha-glucosidase 0.0081 0.1131 0.112
Trypanosoma cruzi glycerol uptake protein, putative 0.0065 0.0896 0.454
Loa Loa (eye worm) trypsin family protein 0.002 0.0207 0.0207
Schistosoma mansoni caspase-3 (C14 family) 0.0282 0.4191 0.4184
Trypanosoma brucei Metacaspase-4 0.0107 0.153 0.7852
Schistosoma mansoni hypothetical protein 0.0017 0.0173 0.0162
Toxoplasma gondii histone lysine methyltransferase SET1 0.0055 0.0742 0.2605
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0021 0.0225 0.0949
Echinococcus multilocularis fibrillin 1 0.0013 0.011 0.0098
Mycobacterium leprae PROBABLE PROTOPORPHYRINOGEN OXIDASE HEMY (PROTOPORPHYRINOGEN-IX OXIDASE) (PROTOPORPHYRINOGENASE) (PPO) 0.0019 0.0205 1
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsC 0.0011 0.008 0.0157
Brugia malayi Pre-SET motif family protein 0.0018 0.018 0.0173
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0021 0.023 0.023
Trichomonas vaginalis alpha-glucosidase, putative 0.0021 0.0225 0.0949
Schistosoma mansoni amine oxidase 0.0019 0.0205 0.0194
Trichomonas vaginalis maltase-glucoamylase, putative 0.0021 0.0225 0.0949
Echinococcus granulosus cAMP specific 3'5' cyclic phosphodiesterase 0.0191 0.2807 0.2799
Brugia malayi diacylglycerol acyltransferase 0.0065 0.0896 0.0911
Mycobacterium ulcerans glutaminase 0.0157 0.2289 0.5578
Trypanosoma cruzi GUP1, putative 0.0065 0.0896 0.454
Trichomonas vaginalis transmembrane protein nessy, putative 0.0065 0.0896 0.3892
Leishmania major glycerol uptake protein, putative 0.0065 0.0896 0.454
Trypanosoma brucei glucosidase, putative 0.0021 0.0225 0.1032
Loa Loa (eye worm) hypothetical protein 0.0018 0.018 0.018
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha 0.0065 0.0896 0.3158
Trypanosoma cruzi ferric reductase transmembrane protein, putative 0.0134 0.194 1
Leishmania major alpha glucosidase II subunit, putative 0.0021 0.0225 0.1032
Toxoplasma gondii kringle domain-containing protein 0.0017 0.0173 0.0569
Plasmodium vivax lysine-specific histone demethylase 1, putative 0.0019 0.0205 0.0236
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.018 0.0168
Trichomonas vaginalis conserved hypothetical protein 0.0102 0.1461 0.6368
Loa Loa (eye worm) histone methyltransferase 0.0009 0.0054 0.0054
Echinococcus granulosus mixed lineage leukemia protein mll 0.0008 0.0028 0.0016
Echinococcus granulosus caspase 3 apoptosis cysteine peptidase 0.0282 0.4191 0.4184
Chlamydia trachomatis protoporphyrinogen oxidase 0.0019 0.0205 0.5
Loa Loa (eye worm) hypothetical protein 0.002 0.0207 0.0207
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.002 0.0207 0.0195
Brugia malayi Calcitonin receptor-like protein seb-1 0.0021 0.023 0.0224
Brugia malayi Calcium binding EGF domain containing protein 0.0013 0.011 0.0101
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0107 0.153 0.667
Toxoplasma gondii calcium binding egf domain-containing protein 0.0013 0.011 0.0342
Leishmania major glycerol uptake protein, putative 0.0065 0.0896 0.454
Brugia malayi Trypsin-like protease protein 5 0.002 0.0207 0.0201
Echinococcus granulosus caspase 3 0.0176 0.2572 0.2563
Mycobacterium ulcerans flavin-containing monoamine oxidase AofH 0.0276 0.4091 1
Trypanosoma brucei glycerol uptake protein, putative 0.0065 0.0896 0.454
Echinococcus multilocularis lysophospholipid acyltransferase 7 0.0065 0.0896 0.0886
Trichomonas vaginalis alpha-glucosidase, putative 0.0021 0.0225 0.0949
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0207 0.0195
Schistosoma mansoni serine/threonine protein kinase 0.0058 0.0783 0.0773
Brugia malayi Sodium Bile acid symporter family protein 0.0648 0.9723 1
Brugia malayi Glycosyl hydrolases family 31 protein 0.0008 0.0028 0.0017
Loa Loa (eye worm) hypothetical protein 0.0151 0.2206 0.2206
Brugia malayi MH2 domain containing protein 0.005 0.0674 0.0682
Echinococcus granulosus protein cysteine N palmitoyltransferase 0.0065 0.0896 0.0886
Mycobacterium tuberculosis Possible oxidoreductase 0.0019 0.0205 0.0537
Echinococcus granulosus dnaJ subfamily B 0.0173 0.2527 0.2518
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.153 0.667
Brugia malayi Kringle domain containing protein 0.0017 0.0173 0.0166
Trichomonas vaginalis conserved hypothetical protein 0.0102 0.1461 0.6368
Schistosoma mansoni caspase-7 (C14 family) 0.0157 0.2283 0.2274
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0065 0.0896 0.0886
Schistosoma mansoni o-acyltransferase (membrane bound) domain containing protein 0.0065 0.0896 0.0886
Onchocerca volvulus 0.0054 0.0731 0.0725
Trichomonas vaginalis alpha-glucosidase, putative 0.0008 0.0028 0.0083
Trypanosoma cruzi metacaspase, putative 0.0107 0.153 0.7852
Loa Loa (eye worm) hypothetical protein 0.0013 0.011 0.011
Onchocerca volvulus Dual oxidase homolog 0.0285 0.4235 0.434
Schistosoma mansoni sodium-bile acid cotransporter related 0.0648 0.9723 0.9723
Trichomonas vaginalis maltase-glucoamylase, putative 0.0008 0.0028 0.0083
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase 0.0282 0.4191 0.4184
Trichomonas vaginalis neutral alpha-glucosidase ab precursor, putative 0.0021 0.0225 0.0949
Echinococcus multilocularis protoporphyrinogen oxidase 0.0019 0.0205 0.0194
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0207 0.0195
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0107 0.153 0.667
Echinococcus granulosus caspase 0.0282 0.4191 0.4184
Brugia malayi Glycosyl hydrolases family 31 protein 0.0021 0.0225 0.022
Trypanosoma cruzi metacaspase, putative 0.0107 0.153 0.7852
Echinococcus multilocularis Membrane bound O acyl transferase, MBOAT 0.0065 0.0896 0.0886
Echinococcus multilocularis glycoprotein Antigen 5 0.002 0.0207 0.0195
Trichomonas vaginalis porcupine, putative 0.0065 0.0896 0.3892
Mycobacterium leprae PHENOLPTHIOCEROL SYNTHESIS TYPE-I POLYKETIDE SYNTHASE PPSA 0.0011 0.007 0.2852
Echinococcus granulosus tissue type plasminogen activator 0.0017 0.0173 0.0162
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0018 0.018 0.0168
Schistosoma mansoni glutaminase 0.0157 0.2289 0.228
Plasmodium falciparum lysine-specific histone demethylase 1, putative 0.0019 0.0205 0.0236
Loa Loa (eye worm) glutaminase 0.0157 0.2289 0.2289
Brugia malayi SWIRM domain containing protein 0.0019 0.0205 0.0199
Echinococcus multilocularis sodium bile acid cotransporter 0.0648 0.9723 0.9723
Plasmodium vivax hypothetical protein, conserved 0.0107 0.153 1
Trichomonas vaginalis glutaminase, putative 0.0157 0.2289 1
Schistosoma mansoni sodium-bile acid cotransporter related 0.0263 0.389 0.3883
Trypanosoma cruzi hypothetical protein, conserved 0.0021 0.0225 0.1032
Brugia malayi Blistered cuticle protein 3 0.0285 0.4235 0.4349
Trypanosoma brucei metacaspase 5, putative 0.0107 0.153 0.7852
Echinococcus granulosus histone lysine N methyltransferase MLL3 0.0008 0.0028 0.0016
Brugia malayi MBOAT family protein 0.0065 0.0896 0.0911
Mycobacterium tuberculosis Probable flavin-containing monoamine oxidase AofH (amine oxidase) (MAO) 0.0256 0.3796 1
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.018 0.0168
Loa Loa (eye worm) diacylglycerol acyltransferase 0.0065 0.0896 0.0896
Echinococcus multilocularis apoptotic protease activating factor 1 0.005 0.0665 0.0654
Echinococcus multilocularis sodium bile acid cotransporter 0.0648 0.9723 0.9723
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.0207 0.0195
Schistosoma mansoni cpg binding protein 0.003 0.0369 0.0358
Mycobacterium tuberculosis Polyketide synthase Pks13 0.0016 0.0149 0.0388
Echinococcus granulosus enteropeptidase 0.002 0.0207 0.0195
Mycobacterium ulcerans phenolpthiocerol synthesis type-I polyketide synthase PpsB 0.0008 0.0039 0.0056
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.002 0.0207 0.0195
Loa Loa (eye worm) hypothetical protein 0.0191 0.2807 0.2807
Schistosoma mansoni Protoporphyrinogen oxidase chloroplast/mitochondrial precursor 0.0019 0.0205 0.0194
Loa Loa (eye worm) hypothetical protein 0.0019 0.0205 0.0205
Plasmodium falciparum protoporphyrinogen oxidase 0.0019 0.0205 0.0236
Echinococcus multilocularis neutral alpha glucosidase AB 0.0021 0.0225 0.0214
Onchocerca volvulus 0.0018 0.018 0.0157
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0018 0.018 0.0168
Toxoplasma gondii type I fatty acid synthase, putative 0.0011 0.008 0.0236
Onchocerca volvulus 0.0019 0.0205 0.0183
Entamoeba histolytica vacuolar protein sorting 26 0.0065 0.0896 1
Mycobacterium ulcerans thioesterase 0.0009 0.0043 0.0067
Schistosoma mansoni Lysine-specific histone demethylase 1 0.0019 0.0205 0.0194
Mycobacterium tuberculosis Probable membrane bound polyketide synthase Pks6 0.0016 0.0149 0.0388
Trypanosoma brucei ferric reductase transmembrane protein, putative 0.0134 0.194 1
Loa Loa (eye worm) AMP-binding enzyme family protein 0.001 0.006 0.006
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.002 0.0207 0.0195
Echinococcus granulosus sodium bile acid cotransporter 0.0648 0.9723 0.9723
Echinococcus multilocularis histone lysine N methyltransferase MLL3 0.0008 0.0028 0.0016
Schistosoma mansoni cercarial elastase (S01 family) 0.002 0.0207 0.0195
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.153 0.667
Plasmodium vivax diacylglycerol O-acyltransferase, putative 0.0065 0.0896 0.5331
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0106 0.1518 0.1508
Mycobacterium ulcerans Type I modular polyketide synthase 0.0011 0.007 0.0132
Loa Loa (eye worm) hypothetical protein 0.0601 0.9015 0.9015
Schistosoma mansoni zinc finger protein 0.0065 0.0896 0.0886
Schistosoma mansoni membrane-bound acyltransferase/hhat 0.0065 0.0896 0.0886
Brugia malayi hypothetical protein 0.0019 0.0205 0.0199
Schistosoma mansoni subfamily C14A unassigned peptidase (C14 family) 0.0107 0.153 0.152
Echinococcus multilocularis Mastin 0.002 0.0207 0.0195
Echinococcus granulosus Membrane bound O acyl transferase MBOAT 0.0065 0.0896 0.0886
Leishmania major hypothetical protein, conserved 0.0065 0.0896 0.454
Trichomonas vaginalis Clan CD, family C14, metacaspase-like cysteine peptidase 0.0107 0.153 0.667
Loa Loa (eye worm) hypothetical protein 0.002 0.0207 0.0207
Onchocerca volvulus Fatty acid synthase homolog 0.0019 0.0198 0.0175
Brugia malayi latrophilin 2 splice variant baaae 0.0014 0.0129 0.0121
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0107 0.153 0.5426
Toxoplasma gondii ICE family protease (caspase) p20 domain-containing protein 0.0107 0.153 0.5426
Trichomonas vaginalis conserved hypothetical protein 0.0107 0.153 0.667
Loa Loa (eye worm) hypothetical protein 0.0013 0.011 0.011
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0018 0.018 0.0168
Trypanosoma cruzi metacaspase, putative 0.0107 0.153 0.7852
Echinococcus multilocularis sterol O acyltransferase 1 0.0666 1 1
Brugia malayi F/Y-rich N-terminus family protein 0.0009 0.0053 0.0042
Onchocerca volvulus 0.0018 0.0188 0.0165

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 467 nM Inhibitory activity against recombinant human Caspase-3 ChEMBL. 16023344
IC50 (binding) = 467 nM Inhibitory activity against recombinant human Caspase-3 ChEMBL. 16023344
IC50 (binding) = 10860 nM Inhibitory activity against recombinant human Caspase-7 ChEMBL. 16023344
IC50 (binding) = 10860 nM Inhibitory activity against recombinant human Caspase-7 ChEMBL. 16023344
IC50 (binding) = 13800 nM Inhibitory activity against recombinant human Caspase-8 ChEMBL. 16023344
IC50 (binding) = 13800 nM Inhibitory activity against recombinant human Caspase-8 ChEMBL. 16023344
IC50 (binding) = 18400 nM Inhibitory activity against recombinant human Caspase-1 ChEMBL. 16023344
IC50 (binding) = 18400 nM Inhibitory activity against recombinant human Caspase-1 ChEMBL. 16023344

Phenotypes

Whole-cell/tissue/organism interactions

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

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

Annotated phenotypes:

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

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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