Detailed information for compound 319067

Basic information

Technical information
  • TDR Targets ID: 319067
  • Name: (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2R)-2-hyd roxy-3-methylbutanoyl]amino]-3-methylbutanoyl ]amino]-4-oxopentanoic acid
  • MW: 452.564 | Formula: C22H32N2O6S
  • H donors: 4 H acceptors: 6 LogP: 2.42 Rotable bonds: 15
    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@@H](C(C)C)O
  • InChi: 1S/C22H32N2O6S/c1-13(2)19(24-22(30)20(28)14(3)4)21(29)23-16(10-18(26)27)17(25)12-31-11-15-8-6-5-7-9-15/h5-9,13-14,16,19-20,28H,10-12H2,1-4H3,(H,23,29)(H,24,30)(H,26,27)/t16-,19-,20+/m0/s1
  • InChiKey: UOXUEVOSPBMSDB-FFZOFVMBSA-N  


Substructure search Similarity search

Network

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Synonyms

  • (3S)-5-benzylsulfanyl-3-[[(2S)-2-[[(2R)-2-hydroxy-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-pentanoic acid
  • (3S)-5-(benzylthio)-3-[[(2S)-2-[[(2R)-2-hydroxy-3-methyl-1-oxobutyl]amino]-3-methyl-1-oxobutyl]amino]-4-oxopentanoic acid
  • (3S)-5-(benzylthio)-3-[[(2S)-2-[[(2R)-2-hydroxy-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-keto-valeric acid
  • (3S)-3-[[(2S)-2-[[(2R)-2-hydroxy-3-methylbutanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(phenylmethylsulfanyl)pentanoic acid
  • (3S)-3-[[(2S)-2-[[(2R)-2-hydroxy-3-methyl-butanoyl]amino]-3-methyl-butanoyl]amino]-4-oxo-5-(phenylmethylsulfanyl)pentanoic acid
  • (3S)-3-[[(2S)-2-[[(2R)-2-hydroxy-3-methyl-1-oxobutyl]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 7, apoptosis-related cysteine peptidase Starlite/ChEMBL References
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

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis caspase 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
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
Echinococcus multilocularis caspase 3, apoptosis cysteine peptidase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus granulosus caspase Get druggable targets OG5_130238 All targets in OG5_130238
Echinococcus multilocularis 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
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
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 %
Echinococcus granulosus caspase 8 caspase 1, apoptosis-related cysteine peptidase 383 aa 312 aa 26.6 %
Obtained from network model

Ranking Plot

Putative Targets List

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

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 330 nM Inhibitory activity against recombinant human Caspase-3 ChEMBL. 16023344
IC50 (binding) = 330 nM Inhibitory activity against recombinant human Caspase-3 ChEMBL. 16023344
IC50 (binding) = 7270 nM Inhibitory activity against recombinant human Caspase-8 ChEMBL. 16023344
IC50 (binding) = 7270 nM Inhibitory activity against recombinant human Caspase-8 ChEMBL. 16023344
IC50 (binding) > 10000 nM Inhibitory activity against recombinant human Caspase-1 ChEMBL. 16023344
IC50 (binding) > 10000 nM Inhibitory activity against recombinant human Caspase-7 ChEMBL. 16023344
IC50 (binding) > 10000 nM Inhibitory activity against recombinant human Caspase-1 ChEMBL. 16023344
IC50 (binding) > 10000 nM Inhibitory activity against recombinant human Caspase-7 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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