Detailed information for compound 158632

Basic information

Technical information
  • TDR Targets ID: 158632
  • Name: benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[acetyl(me thyl)amino]-3-oxopropan-2-yl]amino]-1-oxo-3-p henylpropan-2-yl]amino]-4-methyl-1-oxopentan- 2-yl]carbamate
  • MW: 538.635 | Formula: C29H38N4O6
  • H donors: 3 H acceptors: 5 LogP: 2.91 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCc1ccccc1)CC(C)C)Cc1ccccc1)CN(C(=O)C)C
  • InChi: 1S/C29H38N4O6/c1-20(2)15-25(32-29(38)39-19-23-13-9-6-10-14-23)28(37)31-26(16-22-11-7-5-8-12-22)27(36)30-24(18-34)17-33(4)21(3)35/h5-14,18,20,24-26H,15-17,19H2,1-4H3,(H,30,36)(H,31,37)(H,32,38)/t24-,25-,26-/m0/s1
  • InChiKey: VFLICFNWWNJPDG-GSDHBNRESA-N  


Substructure search Similarity search

Network

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Synonyms

  • benzyl N-[(1S)-1-[[(1S)-2-[[(1S)-1-[[acetyl(methyl)amino]methyl]-2-oxo-ethyl]amino]-1-benzyl-2-oxo-ethyl]carbamoyl]-3-methyl-butyl]carbamate
  • N-[(1S)-1-[[[(1S)-2-[[(1S)-1-[[acetyl(methyl)amino]methyl]-2-oxoethyl]amino]-1-benzyl-2-oxoethyl]amino]-oxomethyl]-3-methylbutyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-[ethanoyl(methyl)amino]-3-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate
  • N-[(1S)-1-[[(1S)-2-[[(1S)-1-[[acetyl(methyl)amino]methyl]-2-keto-ethyl]amino]-1-benzyl-2-keto-ethyl]carbamoyl]-3-methyl-butyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(acetyl-methylamino)-3-oxopropan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
  • phenylmethyl N-[(1S)-1-[[(1S)-2-[[(1S)-1-[(acetyl-methyl-amino)methyl]-2-oxo-ethyl]amino]-2-oxo-1-(phenylmethyl)ethyl]carbamoyl]-3-methyl-butyl]carbamate
  • N-[(1S)-1-[[[(1S)-2-[[(1S)-1-[(acetyl-methylamino)methyl]-2-oxoethyl]amino]-2-oxo-1-(phenylmethyl)ethyl]amino]-oxomethyl]-3-methylbutyl]carbamic acid phenylmethyl ester
  • N-[(1S)-1-[[(1S)-2-[[(1S)-1-[(acetyl-methyl-amino)methyl]-2-keto-ethyl]amino]-1-(benzyl)-2-keto-ethyl]carbamoyl]-3-methyl-butyl]carbamic acid benzyl ester
  • phenylmethyl N-[(2S)-1-[[(2S)-1-[[(2S)-1-(ethanoyl-methyl-amino)-3-oxo-propan-2-yl]amino]-1-oxo-3-phenyl-propan-2-yl]amino]-4-methyl-1-oxo-pentan-2-yl]carbamate
  • AIDS192650
  • L-Phenylalaninamide, N-[(phenylmethoxy)carbonyl]-L-leucyl-N-[(1S)-2-(acetylmethylamino)-1-formylethyl]-
  • AIDS-192650

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human rhinovirus sp. Human rhinovirus A protease Starlite/ChEMBL References

Predicted pathogen targets for this compound

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

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.1231 1
Schistosoma mansoni hypothetical protein 0.0046 0.0601 0.1452
Echinococcus granulosus peptidase Clp S14 family 0.005 0.0673 0.0756
Echinococcus granulosus histone acetyltransferase KAT2B 0.0157 0.2962 0.3323
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0022 0.0078 0.0078
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.0033 0.0323 0.2626
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0078 0.0171
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.011 0.1954 0.4724
Mycobacterium ulcerans ATP-dependent Clp protease proteolytic subunit 0.0076 0.1231 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.002 0.0034 0.0508
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.002 0.0034 0.0508
Schistosoma mansoni tar DNA-binding protein 0.0212 0.4138 1
Schistosoma mansoni tar DNA-binding protein 0.0212 0.4138 1
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0022 0.0078 0.0189
Brugia malayi nuclear receptor NHR-88 0.0022 0.0078 0.0171
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0076 0.1231 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.0242 0.0532
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0022 0.0078 0.0078
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0078 0.0171
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0022 0.0078 0.0078
Brugia malayi RNA binding protein 0.0212 0.4138 0.9074
Brugia malayi Peptidase family C54 containing protein 0.0066 0.1015 0.2227
Echinococcus multilocularis ATP dependent Clp protease proteolytic subunit 0.0076 0.1231 0.2974
Echinococcus granulosus ecdysone induced protein 78C 0.0022 0.0078 0.0088
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.002 0.0034 0.0337
Echinococcus multilocularis GPCR, family 2 0.0046 0.0601 0.1452
Schistosoma mansoni family C54 unassigned peptidase (C54 family) 0.0066 0.1015 0.2454
Trypanosoma cruzi AUT2/APG4/ATG4 cysteine peptidase, putative 0.0066 0.1015 1
Plasmodium falciparum histone acetyltransferase GCN5 0.0044 0.0542 0.4407
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0022 0.0078 0.0171
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0022 0.0078 0.0078
Echinococcus granulosus cysteine protease atg4b 0.0066 0.1015 0.1139
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0078 0.0189
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0242 0.0242
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 2 CLPP2 (ENDOPEPTIDASE CLP 2) 0.0076 0.1231 1
Leishmania major cytochrome p450-like protein 0.002 0.0034 0.0337
Loa Loa (eye worm) hypothetical protein 0.0146 0.2734 0.2734
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0022 0.0078 0.0171
Echinococcus granulosus histone acetyltransferase KAT2B 0.0047 0.0627 0.0703
Brugia malayi acetyltransferase, GNAT family protein 0.0161 0.3058 0.6707
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0022 0.0078 0.0078
Echinococcus multilocularis 0.002 0.0034 0.0083
Loa Loa (eye worm) hypothetical protein 0.0022 0.0078 0.0078
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0022 0.0078 0.0171
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0232 0.456 0.456
Leishmania major lanosterol 14-alpha-demethylase, putative 0.002 0.0034 0.0337
Schistosoma mansoni thyroid hormone receptor 0.0022 0.0078 0.0189
Brugia malayi cytochrome P450 0.002 0.0034 0.0075
Brugia malayi ecdysteroid receptor 0.0022 0.0078 0.0171
Giardia lamblia Histone acetyltransferase GCN5 0.0044 0.0542 0.5
Loa Loa (eye worm) hypothetical protein 0.01 0.1747 0.1747
Echinococcus granulosus cytochrome P450 2K1 0.002 0.0034 0.0038
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0066 0.1015 0.0842
Brugia malayi TAR-binding protein 0.0212 0.4138 0.9074
Loa Loa (eye worm) cytochrome P450 0.002 0.0034 0.0034
Entamoeba histolytica acetyltransferase, GNAT family 0.0044 0.0542 0.4468
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.002 0.0034 0.0508
Echinococcus multilocularis FTZ F1 alpha 0.011 0.1954 0.4724
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0323 0.0781
Loa Loa (eye worm) MH2 domain-containing protein 0.0116 0.2082 0.2082
Trypanosoma brucei AUT2/APG4/ATG4 cysteine peptidase, putative 0.0066 0.1015 1
Echinococcus multilocularis tar DNA binding protein 0.0212 0.4138 1
Echinococcus granulosus tar DNA binding protein 0.0212 0.4138 0.4642
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.002 0.0034 0.0508
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0032 0.0297 0.0333
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0022 0.0078 0.0189
Schistosoma mansoni autophagin-1 (C54 family) 0.0066 0.1015 0.2454
Wolbachia endosymbiont of Brugia malayi ATP-dependent Clp protease proteolytic subunit 0.0076 0.1231 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0022 0.0078 0.0189
Schistosoma mansoni thyroid hormone receptor 0.0022 0.0078 0.0189
Echinococcus granulosus histone lysine methyltransferase setb 0.0033 0.0323 0.0363
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0022 0.0078 0.0088
Leishmania major AUT2/APG4/ATG4 cysteine peptidase, putative 0.0026 0.016 0.1579
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.002 0.0034 0.0508
Brugia malayi Probable ClpP-like protease 0.0076 0.1231 0.2699
Echinococcus multilocularis diuretic hormone 44 receptor GPRdih2 0.0046 0.0601 0.1452
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0183 0.3519 0.8506
Toxoplasma gondii histone lysine acetyltransferase GCN5-A 0.0047 0.0627 0.5093
Brugia malayi Cytochrome P450 family protein 0.002 0.0034 0.0075
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.0033 0.0323 0.0781
Onchocerca volvulus Phospholipase A2 homolog 0.0487 1 1
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0022 0.0078 0.0171
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.002 0.0034 0.0508
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0323 0.0781
Loa Loa (eye worm) cytochrome P450 family protein 0.0029 0.0242 0.0242
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.1231 1
Onchocerca volvulus 0.0264 0.5243 0.5206
Loa Loa (eye worm) hypothetical protein 0.0033 0.0323 0.0323
Echinococcus multilocularis peptidase Clp (S14 family) 0.005 0.0673 0.1628
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0022 0.0078 0.0078
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 2 ClpP2 (endopeptidase CLP 2) 0.005 0.0673 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0078 0.0088
Echinococcus multilocularis cadherin EGF LAG seven pass G type receptor 0.0046 0.0601 0.1452
Echinococcus granulosus FTZ F1 alpha 0.0436 0.8914 1
Loa Loa (eye worm) hypothetical protein 0.0076 0.1231 0.1231
Toxoplasma gondii autophagy-related cysteine peptidase atg4, putative 0.0026 0.016 0.1303
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0066 0.1015 0.0842
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0022 0.0078 0.0171
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0183 0.3519 0.3948
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0183 0.3519 0.3948
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.002 0.0034 0.0508
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0029 0.0242 0.1741
Plasmodium vivax ATP-dependent Clp protease proteolytic subunit, putative 0.0026 0.0171 0.1388
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.002 0.0034 0.0508
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.002 0.0034 0.0508
Brugia malayi calcium-independent alpha-latrotoxin receptor 2, putative 0.0046 0.0601 0.1318
Schistosoma mansoni steroid hormone receptor ad4bp 0.0022 0.0078 0.0189
Toxoplasma gondii histone lysine acetyltransferase GCN5-B 0.0047 0.0627 0.5093
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.002 0.0034 0.0337
Loa Loa (eye worm) hypothetical protein 0.0022 0.0078 0.0078
Toxoplasma gondii hypothetical protein 0.0026 0.0171 0.1388
Toxoplasma gondii cytochrome p450 superfamily protein 0.002 0.0034 0.0278
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.002 0.0034 0.0508
Loa Loa (eye worm) hypothetical protein 0.0022 0.0078 0.0078
Treponema pallidum ATP-dependent Clp protease proteolytic subunit 0.0076 0.1231 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0022 0.0078 0.0189
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.002 0.0034 0.0508
Schistosoma mansoni retinoic acid receptor RXR 0.0022 0.0078 0.0189
Brugia malayi nuclear hormone receptor 0.0022 0.0078 0.0171
Brugia malayi Nuclear hormone receptor family member nhr-25 0.011 0.1954 0.4287
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0022 0.0078 0.0078
Schistosoma mansoni tar DNA-binding protein 0.0212 0.4138 1
Brugia malayi Latrophilin receptor protein 2 0.0046 0.0601 0.1318
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0022 0.0078 0.0088
Schistosoma mansoni coup transcription factor 0.0022 0.0078 0.0189
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0183 0.3519 0.8506
Echinococcus multilocularis gcn5proteinral control of amino acid synthesis 0.0161 0.3058 0.7391
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0026 0.0171 0.1388
Loa Loa (eye worm) RNA recognition domain-containing protein domain-containing protein 0.0212 0.4138 0.4138
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0022 0.0078 0.0088
Brugia malayi Corticotropin releasing factor receptor 2 precursor, putative 0.0146 0.2734 0.5995
Loa Loa (eye worm) hypothetical protein 0.0022 0.0078 0.0078
Echinococcus granulosus GPCR family 2 0.0046 0.0601 0.0674
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.0242 0.2388
Plasmodium falciparum ATP-dependent Clp protease proteolytic subunit 0.0076 0.1231 1
Toxoplasma gondii ATP-dependent Clp endopeptidase, proteolytic subunit ClpP domain-containing protein 0.0076 0.1231 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.002 0.0034 0.0508
Plasmodium falciparum cysteine protease ATG4, putative 0.0026 0.016 0.1303
Onchocerca volvulus Phospholipase A2 homolog 0.0102 0.18 0.1736
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.002 0.0034 0.0337
Brugia malayi Nuclear hormone receptor family member nhr-25 0.011 0.1954 0.4287
Loa Loa (eye worm) steroid hormone receptor 0.0022 0.0078 0.0078
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.1231 0.5
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0022 0.0078 0.0088
Echinococcus multilocularis ecdysone induced protein 78C 0.0022 0.0078 0.0189
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0066 0.1015 0.0842
Schistosoma mansoni family C54 unassigned peptidase (C54 family) 0.0066 0.1015 0.2454
Trichomonas vaginalis set domain proteins, putative 0.0264 0.5243 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0022 0.0078 0.0189
Schistosoma mansoni cytochrome P450 0.002 0.0034 0.0083
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0022 0.0078 0.0189
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0022 0.0078 0.0189
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0022 0.0078 0.0171
Loa Loa (eye worm) TAR-binding protein 0.0212 0.4138 0.4138
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0022 0.0078 0.0171
Brugia malayi photoreceptor-specific nuclear receptor 0.0022 0.0078 0.0171
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0066 0.1015 0.0842
Loa Loa (eye worm) pigment dispersing factor receptor c 0.0146 0.2734 0.2734
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.0033 0.0323 0.0781
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0183 0.3519 0.8506
Schistosoma mansoni gcn5proteinral control of amino-acid synthesis 5-like 2 gcnl2 0.0161 0.3058 0.7391
Brugia malayi Nuclear hormone receptor-like 1 0.0022 0.0078 0.0171
Echinococcus multilocularis cysteine protease atg4b 0.0066 0.1015 0.2454
Mycobacterium leprae ATP-dependent Clp protease proteolytic subunit 1 0.0026 0.0171 0.1141
Loa Loa (eye worm) hypothetical protein 0.0102 0.18 0.18
Schistosoma mansoni hypothetical protein 0.0046 0.0601 0.1452
Trypanosoma cruzi cysteine peptidase, Clan CA, family C54, putative 0.0026 0.016 0.1579
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0022 0.0078 0.0088
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.002 0.0034 0.0508
Loa Loa (eye worm) RNA binding protein 0.0212 0.4138 0.4138
Trypanosoma cruzi cytochrome P450, putative 0.0029 0.0242 0.2388
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.0033 0.0323 0.0781
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.011 0.1954 0.4724
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.002 0.0034 0.0508
Loa Loa (eye worm) hypothetical protein 0.0066 0.1015 0.1015
Brugia malayi Phospholipase A2 family protein 0.0102 0.18 0.3948
Chlamydia trachomatis ATP-dependent Clp protease proteolytic subunit 0.0076 0.1231 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0022 0.0078 0.0189
Echinococcus granulosus Peptidase C54 0.0066 0.1015 0.1139
Onchocerca volvulus 0.0033 0.0323 0.0247
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0183 0.3519 0.8506
Echinococcus granulosus diuretic hormone 44 receptor GPRdih2 0.0046 0.0601 0.0674
Brugia malayi Cytochrome P450 family protein 0.0062 0.0941 0.2064
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0022 0.0078 0.0171
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0183 0.3519 0.8506
Loa Loa (eye worm) latrophilin receptor protein 2 0.0046 0.0601 0.0601
Echinococcus granulosus ATP dependent Clp protease proteolytic subunit 0.0076 0.1231 0.138
Plasmodium vivax histone acetyltransferase GCN5, putative 0.0047 0.0627 0.5093
Schistosoma mansoni nuclear hormone receptor 0.0022 0.0078 0.0189
Schistosoma mansoni hypothetical protein 0.01 0.1747 0.4221
Loa Loa (eye worm) hypothetical protein 0.011 0.1954 0.1954
Schistosoma mansoni hypothetical protein 0.0046 0.0601 0.1452
Mycobacterium tuberculosis Probable ATP-dependent CLP protease proteolytic subunit 1 ClpP1 (endopeptidase CLP) 0.005 0.0673 1
Loa Loa (eye worm) CYP4Cod1 0.0029 0.0242 0.0242
Echinococcus granulosus cadherin EGF LAG seven pass G type receptor 0.0046 0.0601 0.0674
Trypanosoma brucei cytochrome P450, putative 0.0029 0.0242 0.2388
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.011 0.1954 0.2193
Schistosoma mansoni hypothetical protein 0.002 0.0034 0.0083
Loa Loa (eye worm) hypothetical protein 0.0022 0.0078 0.0078
Loa Loa (eye worm) transcription factor SMAD2 0.0116 0.2082 0.2082
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.0033 0.0323 0.0781
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0022 0.0078 0.0171
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.002 0.0034 0.0508
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.002 0.0034 0.0508
Mycobacterium leprae PROBABLE ATP-DEPENDENT CLP PROTEASE PROTEOLYTIC SUBUNIT 1 CLPP1 (ENDOPEPTIDASE CLP) 0.005 0.0673 0.5344
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0022 0.0078 0.0189
Brugia malayi Pre-SET motif family protein 0.0232 0.456 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.002 0.0034 0.0508
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.002 0.0034 0.0508
Trypanosoma brucei cysteine peptidase, Clan CA, family C54, putative 0.0026 0.016 0.1579
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.002 0.0034 0.0508
Entamoeba histolytica peptidase, C54 family 0.0066 0.1015 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0022 0.0078 0.0189
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0183 0.3519 0.3519
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.002 0.0034 0.0508
Plasmodium vivax SET domain protein, putative 0.0033 0.0323 0.2626
Loa Loa (eye worm) hypothetical protein 0.0022 0.0078 0.0078
Trichomonas vaginalis Clan CA, family C54, ATG4-like cysteine peptidase 0.0066 0.1015 0.0842
Loa Loa (eye worm) acetyltransferase 0.0161 0.3058 0.3058
Leishmania major cytochrome p450-like protein 0.002 0.0034 0.0337
Brugia malayi MH2 domain containing protein 0.0116 0.2082 0.4566
Leishmania major cytochrome p450-like protein 0.0029 0.0242 0.2388
Brugia malayi RNA recognition motif domain containing protein 0.0212 0.4138 0.9074
Loa Loa (eye worm) cytochrome P450 family protein 0.0062 0.0941 0.0941
Brugia malayi latrophilin 2 splice variant baaae 0.01 0.1747 0.383
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0183 0.3519 0.7718
Schistosoma mansoni hypothetical protein 0.0046 0.0601 0.1452
Schistosoma mansoni peptidase Clp (S14 family) 0.0076 0.1231 0.2974
Trypanosoma cruzi cytochrome p450-like protein, putative 0.002 0.0034 0.0337
Schistosoma mansoni tar DNA-binding protein 0.0212 0.4138 1
Loa Loa (eye worm) hypothetical protein 0.0046 0.0601 0.0601
Echinococcus multilocularis Peptidase C54 0.0066 0.1015 0.2454
Schistosoma mansoni hypothetical protein 0.0088 0.149 0.3601
Brugia malayi Steroid receptor seven-up type 2 0.0022 0.0078 0.0171
Leishmania major AUT2/APG4/ATG4 cysteine peptidase, putative 0.0066 0.1015 1
Brugia malayi Cytochrome P450 family protein 0.0029 0.0242 0.0532
Brugia malayi steroid hormone receptor 0.0022 0.0078 0.0171
Schistosoma mansoni RAR-like nuclear receptor 0.0022 0.0078 0.0189
Trypanosoma cruzi AUT2/APG4/ATG4 cysteine peptidase, putative 0.0026 0.016 0.1579
Loa Loa (eye worm) hypothetical protein 0.0022 0.0078 0.0078
Brugia malayi Calcitonin receptor-like protein seb-1 0.0146 0.2734 0.5995
Schistosoma mansoni tar DNA-binding protein 0.0212 0.4138 1
Brugia malayi Pre-SET motif family protein 0.0033 0.0323 0.0709

Activities

Activity type Activity value Assay description Source Reference
EC50 (functional) = 5.2 uM Effective concentration in HRV-14 infected H1- HeLa cells by protection assay. ChEMBL. 9667969
Ki (binding) = 0.469 uM Binding affinity against HRV-14 3C protease. ChEMBL. 9667969
Ki (binding) = 0.469 uM Binding affinity against HRV-14 3C protease. ChEMBL. 9667969
TC50 (ADMET) = 100 uM Toxic concentration on HRV-14 infected H1- HeLa cells by protection assay. ChEMBL. 9667969
TC50 (ADMET) = 100 uM Toxic concentration on HRV-14 infected H1- HeLa cells by protection assay. ChEMBL. 9667969
TI (ADMET) = 19 Therapeutic Index of the compound against HRV-14 virus infection ChEMBL. 9667969

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.

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