Detailed information for compound 152020

Basic information

Technical information
  • TDR Targets ID: 152020
  • Name: tert-butyl N-[(2S,4S,5S)-5-[(5-amino-2-chloro benzoyl)amino]-4-hydroxy-1,6-diphenylhexan-2- yl]carbamate
  • MW: 538.078 | Formula: C30H36ClN3O4
  • H donors: 4 H acceptors: 3 LogP: 5.63 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC(C)(C)C)N[C@@H](Cc1ccccc1)C[C@@H]([C@@H](NC(=O)c1cc(N)ccc1Cl)Cc1ccccc1)O
  • InChi: 1S/C30H36ClN3O4/c1-30(2,3)38-29(37)33-23(16-20-10-6-4-7-11-20)19-27(35)26(17-21-12-8-5-9-13-21)34-28(36)24-18-22(32)14-15-25(24)31/h4-15,18,23,26-27,35H,16-17,19,32H2,1-3H3,(H,33,37)(H,34,36)/t23-,26-,27-/m0/s1
  • InChiKey: NMLFGTBCVRFWDN-YGPDHOBYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • tert-butyl N-[(1S,3S,4S)-4-[(5-amino-2-chloro-benzoyl)amino]-1-benzyl-3-hydroxy-5-phenyl-pentyl]carbamate
  • N-[(1S,3S,4S)-4-[[(5-amino-2-chlorophenyl)-oxomethyl]amino]-1-benzyl-3-hydroxy-5-phenylpentyl]carbamic acid tert-butyl ester
  • tert-butyl N-[(2S,4S,5S)-5-[(5-azanyl-2-chloro-phenyl)carbonylamino]-4-hydroxy-1,6-diphenyl-hexan-2-yl]carbamate
  • N-[(1S,3S,4S)-4-[(5-amino-2-chloro-benzoyl)amino]-1-benzyl-3-hydroxy-5-phenyl-pentyl]carbamic acid tert-butyl ester
  • tert-butyl N-[(2S,4S,5S)-5-[(5-amino-2-chlorobenzoyl)amino]-4-hydroxy-1,6-di(phenyl)hexan-2-yl]carbamate
  • tert-butyl N-[(1S,3S,4S)-4-[(5-amino-2-chloro-benzoyl)amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamate
  • N-[(1S,3S,4S)-4-[[(5-amino-2-chlorophenyl)-oxomethyl]amino]-3-hydroxy-5-phenyl-1-(phenylmethyl)pentyl]carbamic acid tert-butyl ester
  • N-[(1S,3S,4S)-4-[(5-amino-2-chloro-benzoyl)amino]-1-(benzyl)-3-hydroxy-5-phenyl-pentyl]carbamic acid tert-butyl ester
  • tert-butyl N-[(2S,4S,5S)-5-[(5-amino-2-chloro-phenyl)carbonylamino]-4-hydroxy-1,6-di(phenyl)hexan-2-yl]carbamate
  • 1,1-Dimethylethyl N-[4-(2-chloro-5-aminobenzamido)-1,4-dibenzyl-3-hydroxybutyl]carbamate
  • 2Cl-5NH2 N-OHBu-BzNH, PhCH2 Boc deriv.
  • AIDS-028154
  • AIDS028154

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Human immunodeficiency virus 1 Human immunodeficiency virus type 1 protease Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) Get druggable targets OG5_131408 All targets in OG5_131408
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus multilocularis Chromobox protein 3 Human immunodeficiency virus type 1 protease   99 aa 95 aa 28.4 %
Mycobacterium leprae Hypothetical protein Human immunodeficiency virus type 1 protease   99 aa 86 aa 27.9 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Giardia lamblia DNA-directed RNA polymerase subunit D Human immunodeficiency virus type 1 protease   99 aa 90 aa 27.8 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Entamoeba histolytica retroviral aspartyl protease domain-containing protein Human immunodeficiency virus type 1 protease   99 aa 103 aa 31.1 %
Candida albicans dethiobiotin synthetase Human immunodeficiency virus type 1 protease   99 aa 90 aa 22.2 %
Trypanosoma brucei variant surface glycoprotein (VSG), putative Human immunodeficiency virus type 1 protease   99 aa 80 aa 27.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus multilocularis g protein coupled receptor 0.0011 0.001 0.001
Schistosoma mansoni biogenic amine (octopamine/dopamine) receptor 0.0011 0.001 0.001
Brugia malayi gonadotropin-releasing hormone receptor 2 0.0011 0.001 0.001
Trypanosoma brucei apurinic/apyrimidinic endonuclease, putative 0.0019 0.0044 0.0033
Plasmodium falciparum thioredoxin reductase 0.0016 0.0034 0.1997
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0046 0.0035
Brugia malayi hypothetical protein 0.0011 0.001 0.001
Schistosoma mansoni ap endonuclease 0.0019 0.0044 0.0044
Brugia malayi Serotonin receptor 0.0011 0.001 0.001
Echinococcus granulosus neuropeptide receptor A26 0.0011 0.001 0.001
Schistosoma mansoni histamine h1 receptor 0.0011 0.001 0.001
Echinococcus granulosus rhodopsin orphan GPCR 0.0011 0.001 0.001
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0.001 0.001
Trypanosoma brucei unspecified product 0.0019 0.0046 0.0035
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0046 0.0035
Echinococcus multilocularis rhodopsin orphan GPCR 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0016 0.0034 0.0023
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Mycobacterium tuberculosis Possible DNA-damage-inducible protein P DinP (DNA polymerase V) (pol IV 2) (DNA nucleotidyltransferase (DNA-directed)) 0.0019 0.0046 0.0253
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0016 0.0034 0.1997
Giardia lamblia Endonuclease/Exonuclease/phosphatase 0.0019 0.0044 0.9531
Leishmania major DNA polymerase kappa, putative,DNA polymerase IV, putative 0.0019 0.0046 0.0035
Brugia malayi hypothetical protein 0.0011 0.001 0.001
Brugia malayi neuropeptide F receptor 0.0011 0.001 0.001
Echinococcus multilocularis dro:myosuppressin receptor 0.0011 0.001 0.001
Echinococcus granulosus dna polymerase kappa 0.0019 0.0046 0.0046
Echinococcus granulosus orexin receptor type 2 0.0011 0.001 0.001
Echinococcus multilocularis rhodopsin orphan GPCR 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0047 0.0171 0.2985
Echinococcus granulosus G protein coupled 5 hydroxytryptamine receptor 0.0011 0.001 0.001
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0044 0.0323
Plasmodium falciparum thioredoxin reductase 0.0047 0.0171 1
Echinococcus granulosus serotonin receptor 0.0011 0.001 0.001
Schistosoma mansoni amine GPCR 0.0011 0.001 0.001
Schistosoma mansoni myosin xvIII 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Brugia malayi Pre-SET motif family protein 0.0208 0.0885 0.0885
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Schistosoma mansoni neuropeptide receptor 0.0011 0.001 0.001
Schistosoma mansoni blooms syndrome DNA helicase 0.0017 0.0035 0.0035
Plasmodium falciparum AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0044 0.255
Loa Loa (eye worm) hypothetical protein 0.2223 0.9827 0.9827
Brugia malayi ORL1-like opioid receptor 0.0011 0.001 0.001
Brugia malayi Dopamine receptor protein 1 0.0011 0.001 0.001
Brugia malayi G protein-coupled receptor 0.0011 0.001 0.001
Echinococcus granulosus G protein coupled receptor 139 0.0011 0.001 0.001
Schistosoma mansoni growth hormone secretagogue receptor 0.0011 0.001 0.001
Schistosoma mansoni peptide (FMRFamide/neurokinin-3)-like receptor 0.0011 0.001 0.001
Schistosoma mansoni biogenic amine receptor 0.0011 0.001 0.001
Echinococcus multilocularis terminal deoxycytidyl transferase rev1 0.0019 0.0046 0.0046
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Mycobacterium tuberculosis Probable membrane NADH dehydrogenase NdhA 0.0108 0.044 0.8837
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0034 0.0023
Trichomonas vaginalis DNA helicase recq1, putative 0.0021 0.0055 0.0434
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Echinococcus multilocularis g protein coupled receptor 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.003 0.0094 0.0094
Echinococcus granulosus neuropeptide receptor 0.0011 0.001 0.001
Mycobacterium tuberculosis NAD(P)H quinone reductase LpdA 0.012 0.0494 1
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0046 0.0035
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0046 0.0035
Brugia malayi hypothetical protein 0.0011 0.001 0.001
Echinococcus granulosus g protein coupled receptor 0.0011 0.001 0.001
Echinococcus multilocularis DNA (apurinic or apyrimidinic site) lyase 0.0019 0.0044 0.0044
Schistosoma mansoni opsin-like receptor 0.0011 0.001 0.001
Echinococcus granulosus thyrotropin releasing hormone receptor 0.0011 0.001 0.001
Schistosoma mansoni biogenic amine receptor 0.0011 0.001 0.001
Echinococcus multilocularis rhodopsin orphan GPCR 0.0011 0.001 0.001
Echinococcus multilocularis pyroglutamylated rfamide peptide receptor 0.0011 0.001 0.001
Trichomonas vaginalis glutathione reductase, putative 0.0016 0.0034 0.0229
Trichomonas vaginalis set domain proteins, putative 0.0237 0.1013 1
Leishmania major DNA polymerase eta, putative 0.0019 0.0046 0.0035
Echinococcus multilocularis histone lysine methyltransferase setb histone lysine methyltransferase eggless 0.003 0.0094 0.0094
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.0034 0.0023
Toxoplasma gondii thioredoxin reductase 0.0047 0.0171 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Treponema pallidum exodeoxyribonuclease (exoA) 0.0019 0.0044 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0046 0.0035
Echinococcus multilocularis rhodopsin orphan GPCR 0.0011 0.001 0.001
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0094 0.0094
Trichomonas vaginalis DNA polymerase IV / kappa, putative 0.0019 0.0046 0.0345
Loa Loa (eye worm) hypothetical protein 0.0019 0.0046 0.0046
Trypanosoma cruzi C-8 sterol isomerase, putative 0.2223 0.9827 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0519 0.2263 0.2263
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Echinococcus multilocularis vesicular acetylcholine transporter 0.2262 1 1
Echinococcus multilocularis bloom syndrome protein 0.0021 0.0055 0.0055
Echinococcus granulosus 7tm_1 domain containing protein 0.0011 0.001 0.001
Schistosoma mansoni rab geranylgeranyl transferase alpha subunit 0.0019 0.0046 0.0046
Schistosoma mansoni Lamin B receptor (ERG24) 0.0088 0.0352 0.0352
Loa Loa (eye worm) hypothetical protein 0.1136 0.5004 0.5004
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Echinococcus multilocularis sex peptide receptor 0.0011 0.001 0.001
Echinococcus multilocularis g protein coupled receptor 0.0011 0.001 0.001
Trypanosoma cruzi DNA polymerase eta, putative 0.0019 0.0046 0.0035
Trypanosoma cruzi C-14 sterol reductase, putative 0.0088 0.0352 0.0347
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Onchocerca volvulus 0.0047 0.0172 0.0162
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0016 0.0034 0.5
Loa Loa (eye worm) neuropeptide F receptor 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Mycobacterium tuberculosis Probable dehydrogenase 0.0108 0.044 0.8837
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0046 0.0046
Trypanosoma cruzi trypanothione reductase, putative 0.0047 0.0171 0.0163
Echinococcus granulosus dro:myosuppressin receptor 0.0011 0.001 0.001
Echinococcus granulosus neuropeptides capa receptor 0.0011 0.001 0.001
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0016 0.0034 0.0023
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0046 0.0035
Leishmania major C-8 sterol isomerase-like protein 0.2223 0.9827 1
Leishmania major DNA polymerase kappa, putative 0.0019 0.0046 0.0035
Schistosoma mansoni hypothetical protein 0.0011 0.001 0.001
Schistosoma mansoni amine GPCR 0.0011 0.001 0.001
Trypanosoma brucei C-14 sterol reductase, putative 0.0088 0.0352 0.0347
Echinococcus multilocularis fmrfamide receptor 0.0011 0.001 0.001
Echinococcus granulosus biogenic amine 5HT receptor 0.0011 0.001 0.001
Echinococcus multilocularis somatostatin receptor 0.0011 0.001 0.001
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0237 0.1015 0.1015
Brugia malayi GnHR receptor homolog 0.0011 0.001 0.001
Entamoeba histolytica deoxycytidyl transferase, putative 0.0019 0.0046 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Echinococcus multilocularis G protein coupled 5 hydroxytryptamine receptor 0.0011 0.001 0.001
Brugia malayi hypothetical protein 0.0011 0.001 0.001
Mycobacterium tuberculosis Probable nitrite reductase [NAD(P)H] large subunit [FAD flavoprotein] NirB 0.0108 0.044 0.8837
Brugia malayi G protein-coupled receptor F59B2.13 0.0011 0.001 0.001
Onchocerca volvulus 0.0237 0.1013 0.1004
Brugia malayi G-protein coupled receptor 0.0011 0.001 0.001
Giardia lamblia DINP protein human, muc B family 0.0019 0.0046 1
Brugia malayi hypothetical protein 0.0011 0.001 0.001
Schistosoma mansoni survival motor neuron protein 0.0047 0.0172 0.0172
Echinococcus multilocularis survival motor neuron protein 1 0.0233 0.0995 0.0995
Echinococcus multilocularis peptide (allatostatin:somatostatin) 0.0011 0.001 0.001
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0012 0.0015 0.0015
Schistosoma mansoni hypothetical protein 0.0011 0.001 0.001
Trypanosoma brucei C-8 sterol isomerase, putative 0.2223 0.9827 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Echinococcus granulosus rhodopsin orphan GPCR 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Brugia malayi ERG2 and Sigma1 receptor like protein 0.2223 0.9827 0.9827
Echinococcus multilocularis neuropeptide receptor A26 0.0011 0.001 0.001
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0.001 0.001
Echinococcus granulosus g protein coupled receptor 0.0011 0.001 0.001
Mycobacterium tuberculosis Dihydrolipoamide dehydrogenase LpdC (lipoamide reductase (NADH)) (lipoyl dehydrogenase) (dihydrolipoyl dehydrogenase) (diaphoras 0.012 0.0494 1
Schistosoma mansoni biogenic amine receptor 0.0011 0.001 0.001
Echinococcus multilocularis rhodopsin orphan GPCR 0.0011 0.001 0.001
Echinococcus granulosus somatostatin receptor 0.0011 0.001 0.001
Schistosoma mansoni opsin-like receptor 0.0011 0.001 0.001
Echinococcus multilocularis allatostatin A receptor 0.0011 0.001 0.001
Echinococcus multilocularis biogenic amine (5HT) receptor 0.0011 0.001 0.001
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0011 0.001 0.001
Echinococcus multilocularis neuropeptide receptor 0.0011 0.001 0.001
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0016 0.0034 0.0034
Loa Loa (eye worm) glutathione reductase 0.0047 0.0171 0.0171
Loa Loa (eye worm) neuropeptide F receptor 0.0011 0.001 0.001
Echinococcus granulosus thioredoxin glutathione reductase 0.0047 0.0171 0.0171
Schistosoma mansoni thyrotropin-releasing hormone receptor 0.0011 0.001 0.001
Schistosoma mansoni intracisternal A-particle retropepsin (A02 family) 0.1528 0.674 0.674
Loa Loa (eye worm) thioredoxin reductase 0.0047 0.0171 0.0171
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0.001 0.001
Mycobacterium tuberculosis Probable reductase 0.0108 0.044 0.8837
Loa Loa (eye worm) G-protein-linked acetylcholine receptor protein 2 0.0011 0.001 0.001
Echinococcus granulosus hypothetical protein 0.0011 0.001 0.001
Schistosoma mansoni neuropeptide receptor 0.0011 0.001 0.001
Echinococcus granulosus sex peptide receptor 0.0011 0.001 0.001
Schistosoma mansoni neuropeptide receptor 0.0011 0.001 0.001
Echinococcus granulosus allatostatin A receptor 0.0011 0.001 0.001
Schistosoma mansoni vesicular acetylcholine transporter 0.2262 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0094 0.0094
Schistosoma mansoni ap endonuclease 0.0019 0.0044 0.0044
Echinococcus multilocularis neuropeptide FF receptor 2 0.0011 0.001 0.001
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0016 0.0034 0.0659
Brugia malayi Bloom's syndrome protein homolog 0.0021 0.0055 0.0055
Echinococcus multilocularis neuropeptides capa receptor 0.0011 0.001 0.001
Brugia malayi Serotonin/octopamine receptor family protein 7 0.0011 0.001 0.001
Echinococcus multilocularis neuropeptide Y receptor 0.0011 0.001 0.001
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.0034 0.0023
Brugia malayi neuropeptide F receptor 0.0011 0.001 0.001
Echinococcus granulosus neuropeptide Y receptor 0.0011 0.001 0.001
Echinococcus multilocularis rhodopsin orphan GPCR 0.0011 0.001 0.001
Echinococcus multilocularis orexin receptor type 2 0.0011 0.001 0.001
Brugia malayi AKH receptor 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Echinococcus multilocularis neuropeptide s receptor 0.0011 0.001 0.001
Brugia malayi Dopamine receptor protein 2 0.0011 0.001 0.001
Wolbachia endosymbiont of Brugia malayi exonuclease III 0.0019 0.0044 1
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0016 0.0034 0.1997
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0.001 0.001
Brugia malayi Tachykinin-like peptides receptor 99D 0.0011 0.001 0.001
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0.001 0.001
Echinococcus multilocularis alpha 1A adrenergic receptor 0.0011 0.001 0.001
Loa Loa (eye worm) G-protein coupled receptor 0.0011 0.001 0.001
Brugia malayi RE15519p 0.0011 0.001 0.001
Echinococcus multilocularis neuropeptide receptor 0.0011 0.001 0.001
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.012 0.0494 1
Echinococcus granulosus tachykinin peptides receptor 99D 0.0011 0.001 0.001
Echinococcus multilocularis geminin 0.0336 0.1454 0.1454
Echinococcus granulosus rhodopsin orphan GPCR 0.0011 0.001 0.001
Echinococcus granulosus DNA apurinic or apyrimidinic site lyase 0.0019 0.0044 0.0044
Schistosoma mansoni muscarinic acetylcholine (GAR) receptor 0.0011 0.001 0.001
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0.001 0.001
Trichomonas vaginalis ap endonuclease, putative 0.0019 0.0044 0.0323
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0046 0.0035
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0034 0.0023
Brugia malayi Dopamine receptor protein 1, putative (partial) 0.0011 0.001 0.001
Echinococcus granulosus histone lysine methyltransferase setb 0.003 0.0094 0.0094
Plasmodium vivax SET domain protein, putative 0.003 0.0094 0.473
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.0014 0.0024 0.1389
Echinococcus multilocularis rhodopsin orphan GPCR 0.0011 0.001 0.001
Echinococcus granulosus fmrfamide receptor 0.0011 0.001 0.001
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0016 0.0034 0.0023
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Echinococcus granulosus neuropeptides capa receptor 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0.001 0.001
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0016 0.0034 0.0034
Toxoplasma gondii histone lysine methyltransferase SET/SUV39 0.003 0.0094 0.5485
Onchocerca volvulus 0.003 0.0094 0.0084
Mycobacterium ulcerans exodeoxyribonuclease III protein XthA 0.0019 0.0044 0.8149
Echinococcus granulosus 7TM GPCR rhodopsin 0.0011 0.001 0.001
Trypanosoma cruzi sterol C-24 reductase, putative 0.0046 0.0164 0.0156
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.002 0.0008
Mycobacterium tuberculosis Conserved hypothetical protein 0.0019 0.0046 0.0253
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0034 0.0023
Schistosoma mansoni family A2 unassigned peptidase (A02 family) 0.0278 0.1194 0.1194
Schistosoma mansoni peptide (allatostatin)-like receptor 0.0011 0.001 0.001
Trypanosoma cruzi apurinic/apyrimidinic endonuclease, putative 0.0019 0.0044 0.0033
Loa Loa (eye worm) G-protein coupled receptor 0.0011 0.001 0.001
Schistosoma mansoni neuropeptide F-like receptor 0.0011 0.001 0.001
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0046 0.0035
Brugia malayi Iron-sulfur cluster assembly accessory protein 0.0047 0.0172 0.0172
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0046 0.0035
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0016 0.0034 0.0023
Echinococcus multilocularis 7TM GPCR, rhodopsin 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Schistosoma mansoni opsin-like receptor 0.0011 0.001 0.001
Plasmodium vivax glutathione reductase, putative 0.0047 0.0171 1
Echinococcus multilocularis serotonin receptor 0.0011 0.001 0.001
Schistosoma mansoni DNA polymerase eta 0.0019 0.0046 0.0046
Trichomonas vaginalis mercuric reductase, putative 0.0016 0.0034 0.0229
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0046 0.0035
Brugia malayi larval opioid receptor 0.0011 0.001 0.001
Brugia malayi Thioredoxin reductase 0.0047 0.0171 0.0171
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Trypanosoma cruzi apurinic/apyrimidinic endonuclease 0.0019 0.0044 0.0033
Loa Loa (eye worm) pre-SET domain-containing protein family protein 0.0208 0.0885 0.0885
Echinococcus granulosus terminal deoxycytidyl transferase rev1 0.0019 0.0046 0.0046
Echinococcus granulosus dna polymerase eta 0.0019 0.0046 0.0046
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0046 1
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0011 0.001 0.001
Leishmania major C-14 sterol reductase, putative 0.0088 0.0352 0.0347
Plasmodium vivax AP endonuclease (DNA-[apurinic or apyrimidinic site] lyase), putative 0.0019 0.0044 0.1303
Leishmania major sterol C-24 reductase, putative 0.0046 0.0164 0.0156
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0011 0.001 0.001
Schistosoma mansoni terminal deoxycytidyl transferase 0.0019 0.0046 0.0046
Echinococcus granulosus 5'partial|histone lysine N methyltransferase SETDB2 0.0029 0.0089 0.0089
Toxoplasma gondii NADPH-glutathione reductase 0.0016 0.0034 0.1997
Mycobacterium tuberculosis Probable exodeoxyribonuclease III protein XthA (exonuclease III) (EXO III) (AP endonuclease VI) 0.0019 0.0044 0.0206
Schistosoma mansoni amine GPCR 0.0011 0.001 0.001
Echinococcus multilocularis fmrfamide receptor 0.0011 0.001 0.001
Schistosoma mansoni histone-lysine n-methyltransferase setb1 0.003 0.0094 0.0094
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Echinococcus multilocularis neuropeptide Y receptor 0.0011 0.001 0.001
Brugia malayi G-protein-linked acetylcholine receptor protein 2, putative 0.0011 0.001 0.001
Echinococcus multilocularis G-protein coupled receptor, putative 0.0011 0.001 0.001
Brugia malayi hypothetical protein 0.0011 0.001 0.001
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0046 0.0035
Echinococcus granulosus g protein coupled receptor 0.0011 0.001 0.001
Echinococcus multilocularis histone lysine N methyltransferase SETMAR 0.003 0.0094 0.0094
Schistosoma mansoni alpha-1 adrenergic receptor 0.0011 0.001 0.001
Schistosoma mansoni biogenic amine (5HT) receptor 0.0011 0.001 0.001
Trichomonas vaginalis DNA polymerase eta, putative 0.0019 0.0046 0.0345
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0016 0.0034 0.0659
Brugia malayi Dopamine receptor 0.0011 0.001 0.001
Loa Loa (eye worm) vesicular acetylcholine transporter unc-17 0.2262 1 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Echinococcus multilocularis tm gpcr rhodopsin gpcr rhodopsin superfamily 0.0011 0.001 0.001
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0.001 0.001
Brugia malayi sulfakinin receptor protein 0.0011 0.001 0.001
Schistosoma mansoni ancient conserved domain protein 2 (cyclin m2) 0.0011 0.001 0.001
Schistosoma mansoni biogenic amine (5HT) receptor 0.0011 0.001 0.001
Echinococcus multilocularis serotonin receptor 0.0011 0.001 0.001
Loa Loa (eye worm) ImpB/MucB/SamB family protein 0.0019 0.0046 0.0046
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Schistosoma mansoni peptide (allatostatin/somatostatin)-like receptor 0.0011 0.001 0.001
Entamoeba histolytica exodeoxyribonuclease III, putative 0.0019 0.0044 0.9377
Brugia malayi Melatonin receptor type 1A 0.0011 0.001 0.001
Schistosoma mansoni neuropeptide f receptor 76f 0.0011 0.001 0.001
Echinococcus granulosus tm gpcr rhodopsin 0.0011 0.001 0.001
Trichomonas vaginalis DNA helicase recq, putative 0.0021 0.0055 0.0434
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Loa Loa (eye worm) unidentified vitellogenin-linked transcript protein 6 0.0011 0.001 0.001
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0016 0.0034 0.0023
Echinococcus granulosus neuropeptide Y receptor 0.0011 0.001 0.001
Onchocerca volvulus Vesicular acetylcholine transporter homolog 0.2262 1 1
Echinococcus multilocularis G protein coupled receptor 139 0.0011 0.001 0.001
Echinococcus multilocularis g-protein coupled receptor 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0046 0.0164 0.0164
Echinococcus granulosus neuropeptide FF receptor 2 0.0011 0.001 0.001
Brugia malayi glutathione reductase 0.0047 0.0171 0.0171
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0016 0.0034 0.0034
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Brugia malayi hypothetical protein 0.0011 0.001 0.001
Echinococcus granulosus g-protein coupled receptor 0.0011 0.001 0.001
Trypanosoma brucei unspecified product 0.0013 0.002 0.0008
Trypanosoma cruzi C-14 sterol reductase, putative 0.0088 0.0352 0.0347
Brugia malayi follicle stimulating hormone receptor 0.0237 0.1015 0.1015
Schistosoma mansoni rhodopsin-like orphan GPCR 0.0011 0.001 0.001
Echinococcus granulosus growth hormone secretagogue receptor type 1 0.0011 0.001 0.001
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0046 0.0035
Echinococcus granulosus survival motor neuron protein 1 0.0233 0.0995 0.0995
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0016 0.0034 0.0023
Schistosoma mansoni amine GPCR 0.0011 0.001 0.001
Brugia malayi Serotonin receptor 0.0011 0.001 0.001
Mycobacterium ulcerans DNA polymerase IV 0.0019 0.0046 1
Schistosoma mansoni adenoreceptor 0.0011 0.001 0.001
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0016 0.0034 0.1997
Echinococcus multilocularis rhodopsin orphan GPCR 0.0011 0.001 0.001
Echinococcus granulosus lamin b receptor 0.0088 0.0352 0.0352
Leishmania major trypanothione reductase 0.0047 0.0171 0.0163
Brugia malayi G-protein coupled receptor 0.0011 0.001 0.001
Trypanosoma cruzi trypanothione reductase, putative 0.0016 0.0034 0.0023
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Echinococcus multilocularis lamin b receptor 0.0088 0.0352 0.0352
Brugia malayi exodeoxyribonuclease III family protein 0.0019 0.0044 0.0044
Schistosoma mansoni neuropeptide receptor 0.0011 0.001 0.001
Schistosoma mansoni histamine-responsive GPCR (AAF21638) 0.0011 0.001 0.001
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0011 0.001 0.001
Brugia malayi putative neuropeptide receptor NPR1 0.0011 0.001 0.001
Echinococcus granulosus alpha 1A adrenergic receptor 0.0011 0.001 0.001
Loa Loa (eye worm) gonadotropin-releasing hormone receptor 2 0.0011 0.001 0.001
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0046 0.0035
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.002 0.0008
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0034 0.0023
Schistosoma mansoni hypothetical protein 0.0336 0.1454 0.1454
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Schistosoma mansoni hypothetical protein 0.0336 0.1454 0.1454
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0046 0.0035
Echinococcus multilocularis g protein linked acetylcholine receptor gar 2a 0.0011 0.001 0.001
Echinococcus granulosus g protein linked acetylcholine receptor gar 2a 0.0011 0.001 0.001
Echinococcus granulosus rhodopsin orphan GPCR 0.0011 0.001 0.001
Echinococcus multilocularis tachykinin peptides receptor 99D 0.0011 0.001 0.001
Schistosoma mansoni hypothetical protein 0.0047 0.0172 0.0172
Leishmania major apurinic/apyrimidinic endonuclease-redox protein 0.0019 0.0044 0.0033
Echinococcus granulosus neuropeptide s receptor 0.0011 0.001 0.001
Loa Loa (eye worm) melatonin receptor type 1A 0.0011 0.001 0.001
Echinococcus multilocularis neuropeptides capa receptor 0.0011 0.001 0.001
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0016 0.0034 0.0034
Brugia malayi Unidentified vitellogenin-linked transcript protein 6, putative 0.0011 0.001 0.001
Echinococcus granulosus tm gpcr rhodopsin 0.0011 0.001 0.001
Brugia malayi Pre-SET motif family protein 0.003 0.0094 0.0094
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Plasmodium falciparum glutathione reductase 0.0047 0.0171 1
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0016 0.0034 0.0023
Giardia lamblia NADH oxidase lateral transfer candidate 0.0016 0.0034 0.7467
Echinococcus granulosus rhodopsin orphan GPCR 0.0011 0.001 0.001
Brugia malayi ImpB/MucB/SamB family protein 0.0019 0.0046 0.0046
Loa Loa (eye worm) exodeoxyribonuclease III family protein 0.0019 0.0044 0.0044
Schistosoma mansoni neuropeptide F-like receptor 0.0011 0.001 0.001
Trypanosoma brucei unspecified product 0.0013 0.002 0.0008
Loa Loa (eye worm) hypothetical protein 0.0017 0.0036 0.0036
Echinococcus granulosus neuropeptide receptor 0.0011 0.001 0.001
Brugia malayi hypothetical protein 0.0011 0.001 0.001
Trypanosoma brucei DNA polymerase IV, putative 0.0019 0.0046 0.0035
Echinococcus multilocularis thioredoxin glutathione reductase 0.0047 0.0171 0.0171
Loa Loa (eye worm) RecQ helicase 0.0021 0.0055 0.0055
Trypanosoma brucei DNA polymerase kappa, putative 0.0013 0.002 0.0008
Echinococcus multilocularis growth hormone secretagogue receptor type 1 0.0011 0.001 0.001
Plasmodium falciparum glutathione reductase 0.0016 0.0034 0.1997
Schistosoma mansoni hypothetical protein 0.0011 0.001 0.001
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0011 0.001 0.001
Echinococcus granulosus vesicular acetylcholine transporter 0.2262 1 1
Brugia malayi hypothetical protein 0.0233 0.0995 0.0995
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.0018 0.0043 0.2534
Echinococcus multilocularis thyrotropin releasing hormone receptor 0.0011 0.001 0.001
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0011 0.001 0.001
Trypanosoma cruzi sterol C-24 reductase, putative 0.0046 0.0164 0.0156
Mycobacterium tuberculosis Putative ferredoxin reductase 0.0108 0.044 0.8837
Trypanosoma brucei DNA polymerase eta, putative 0.0019 0.0046 0.0035
Brugia malayi hypothetical protein 0.0011 0.001 0.001
Echinococcus granulosus rhodopsin orphan GPCR 0.0011 0.001 0.001
Loa Loa (eye worm) 5-hydroxytryptamine 2C receptor 0.0011 0.001 0.001
Schistosoma mansoni biogenic amine (dopamine) receptor 0.0011 0.001 0.001
Echinococcus granulosus biogenic amine 5HT receptor 0.0011 0.001 0.001
Schistosoma mansoni hypothetical protein 0.0011 0.001 0.001
Echinococcus granulosus peptide allatostatin:somatostatin 0.0011 0.001 0.001
Mycobacterium tuberculosis Probable oxidoreductase 0.012 0.0494 1
Trypanosoma brucei DNA polymerase kappa, putative 0.0019 0.0046 0.0035
Echinococcus granulosus rhodopsin orphan GPCR 0.0011 0.001 0.001
Echinococcus multilocularis dna polymerase eta 0.0019 0.0046 0.0046
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Trypanosoma brucei trypanothione reductase 0.0047 0.0171 0.0163
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0034 0.0023
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0012 0.0015 0.0015
Echinococcus granulosus pyroglutamylated rfamide peptide receptor 0.0011 0.001 0.001
Brugia malayi hypothetical protein 0.0011 0.001 0.001
Trypanosoma cruzi DNA polymerase kappa, putative 0.0019 0.0046 0.0035
Echinococcus granulosus geminin 0.0336 0.1454 0.1454
Loa Loa (eye worm) TYRA-2 protein 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Brugia malayi putative neuropeptide receptor 0.0011 0.001 0.001
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0016 0.0034 0.0023
Schistosoma mansoni histone-lysine n-methyltransferase suv9 0.003 0.0094 0.0094
Toxoplasma gondii exonuclease III APE 0.0019 0.0044 0.255
Mycobacterium tuberculosis Probable NADH dehydrogenase Ndh 0.0108 0.044 0.8837
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Echinococcus granulosus tm gpcr rhodopsin 0.0519 0.2263 0.2263
Echinococcus multilocularis dna polymerase kappa 0.0019 0.0046 0.0046
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0016 0.0034 0.0023
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Loa Loa (eye worm) hypothetical protein 0.0233 0.0995 0.0995
Schistosoma mansoni amine GPCR 0.0011 0.001 0.001
Echinococcus granulosus bloom syndrome protein 0.0021 0.0055 0.0055
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.001
Plasmodium vivax thioredoxin reductase, putative 0.0047 0.0171 1
Schistosoma mansoni peptide (FMRFamide/somatostatin)-like receptor 0.0011 0.001 0.001

Activities

Activity type Activity value Assay description Source Reference
CCIC50 (functional) > 100 uM Cytotoxicity against MT-4 cells using a cytopathicity assay. ChEMBL. No reference
CCIC50 (functional) > 100 uM Cytotoxicity against MT-4 cells using a cytopathicity assay. ChEMBL. No reference
EC50 (functional) = 1.8 uM Anti-HIV activity against MT-4 cells using a cytopathicity assay ChEMBL. No reference
IC50 (binding) = 3.3 nM Inhibitory activity against purified HIV protease ChEMBL. No reference
IC50 (binding) = 3.3 nM Inhibitory activity against purified HIV protease ChEMBL. No reference

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.
 
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External resources for this compound

Bibliographic References

No literature references available for this target.

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