Detailed information for compound 71939

Basic information

Technical information
  • TDR Targets ID: 71939
  • Name: (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2- [(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1- oxo-3-phenylpropan-2-yl]oxyhexanoyl]amino]-N- (3-morpholin-4-ylpropyl)-2-propan-2-ylhexanam ide
  • MW: 787.08 | Formula: C44H74N4O8
  • H donors: 3 H acceptors: 4 LogP: 6.66 Rotable bonds: 27
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCCN1CCOCC1)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CCC(CC1)OCOC)Cc1ccccc1
  • InChi: 1S/C44H74N4O8/c1-5-6-18-40(56-41(30-35-16-11-8-12-17-35)44(52)48-23-19-36(20-24-48)55-32-53-4)43(51)46-38(29-34-14-9-7-10-15-34)39(49)31-37(33(2)3)42(50)45-21-13-22-47-25-27-54-28-26-47/h8,11-12,16-17,33-34,36-41,49H,5-7,9-10,13-15,18-32H2,1-4H3,(H,45,50)(H,46,51)/t37-,38-,39-,40-,41-/m0/s1
  • InChiKey: NVMVSIUABPBQIL-LSLOANPCSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2S,4S,5S)-5-[[(2S)-2-[(1S)-1-benzyl-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-ethoxy]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-N-(3-morpholinopropyl)hexanamide
  • (2S,4S,5S)-5-[[(2S)-2-[(1S)-1-benzyl-2-[4-(methoxymethoxy)-1-piperidinyl]-2-oxoethoxy]-1-oxohexyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-N-(3-morpholinopropyl)hexanamide
  • (2S,4S,5S)-6-cyclohexyl-4-hydroxy-5-[[(2S)-2-[(2S)-1-[4-(methoxymethoxy)piperidin-1-yl]-1-oxo-3-phenyl-propan-2-yl]oxyhexanoyl]amino]-N-(3-morpholin-4-ylpropyl)-2-propan-2-yl-hexanamide
  • (2S,4S,5S)-5-[[(2S)-2-[(1S)-1-benzyl-2-keto-2-[4-(methoxymethoxy)piperidino]ethoxy]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-N-(3-morpholinopropyl)hexanamide
  • A 74273
  • (2S,4S,5S)-6-cyclohexyl-4-hydroxy-2-isopropyl-5-[[(2S)-2-[(1S)-2-[4-(methoxymethoxy)-1-piperidyl]-2-oxo-1-(phenylmethyl)ethoxy]hexanoyl]amino]-N-(3-morpholinopropyl)hexanamide
  • (2S,4S,5S)-6-cyclohexyl-4-hydroxy-2-isopropyl-5-[[(2S)-2-[(1S)-2-[4-(methoxymethoxy)-1-piperidinyl]-2-oxo-1-(phenylmethyl)ethoxy]-1-oxohexyl]amino]-N-(3-morpholinopropyl)hexanamide
  • (2S,4S,5S)-5-[[(2S)-2-[(1S)-1-(benzyl)-2-keto-2-[4-(methoxymethoxy)-1-piperidyl]ethoxy]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-N-(3-morpholinopropyl)hexanamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens renin Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum Cathepsin D precursor, putative Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium hominis aspartyl protease precursor Get druggable targets OG5_126885 All targets in OG5_126885
Cryptosporidium parvum membrane bound aspartyl proteinase with a signal peptide plus transmembrane domain Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni cathepsin D (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi aspartyl protease, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl protease ASP1 Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) aspartic protease BmAsp-2 Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus granulosus cathepsin d lysosomal aspartyl protease Get druggable targets OG5_126885 All targets in OG5_126885
Babesia bovis eukaryotic aspartyl protease family protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii plasmepsin Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Pepsinogen A1, related Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) Get druggable targets OG5_126885 All targets in OG5_126885
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) Get druggable targets OG5_126885 All targets in OG5_126885
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium vivax aspartyl proteinase, putative Get druggable targets OG5_126885 All targets in OG5_126885
Neospora caninum Renin, related Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium knowlesi plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Toxoplasma gondii aspartyl proteinase (eimepsin), putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva pepsinogen, putative Get druggable targets OG5_126885 All targets in OG5_126885
Theileria parva cathepsin E, putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative Get druggable targets OG5_126885 All targets in OG5_126885
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin VI Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Plasmodium falciparum plasmepsin X renin 406 aa 352 aa 26.4 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni multidrug resistance protein 0.0017 0.0086 0.0199
Toxoplasma gondii PAN domain-containing protein 0.0022 0.015 0.0367
Schistosoma mansoni cercarial elastase (S01 family) 0.0014 0.0055 0.0122
Loa Loa (eye worm) hypothetical protein 0.0017 0.0089 0.0218
Onchocerca volvulus 0.0014 0.0055 0.0157
Schistosoma mansoni cercarial elastase (S01 family) 0.0014 0.0055 0.0122
Loa Loa (eye worm) TK/ROR protein kinase 0.0017 0.0089 0.0218
Schistosoma mansoni nuclear hormone receptor 0.0011 0.001 0.0012
Schistosoma mansoni importin beta-1 0.0031 0.0252 0.0606
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0316 0.4056
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.0013
Echinococcus multilocularis lamin 0.0055 0.0547 0.0538
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0048 0.0107
Onchocerca volvulus 0.0022 0.015 0.0491
Onchocerca volvulus 0.0014 0.0055 0.0157
Echinococcus granulosus multidrug resistance associated protein 7 0.0017 0.0086 0.018
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0048 0.0107
Schistosoma mansoni cercarial elastase (S01 family) 0.0014 0.0055 0.0122
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0059 0.0595 0.0586
Onchocerca volvulus 0.0053 0.0518 0.1777
Brugia malayi hypothetical protein 0.0014 0.0048 0.0135
Loa Loa (eye worm) PAN domain-containing protein 0.0022 0.015 0.0378
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0664 0.3523
Brugia malayi PAN domain containing protein 0.0022 0.015 0.0491
Echinococcus multilocularis enteropeptidase 0.0014 0.0055 0.0045
Mycobacterium tuberculosis Conserved hypothetical protein 0.0157 0.1784 1
Toxoplasma gondii aldehyde dehydrogenase 0.0065 0.0664 0.1622
Loa Loa (eye worm) PAN domain-containing protein 0.0022 0.015 0.0378
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.0126 0.0307
Echinococcus multilocularis lamin dm0 0.0055 0.0547 0.0538
Giardia lamblia ABC transporter, putative 0.0017 0.0086 0.0242
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0252 0.0486
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.001 0.0005 0.0012
Toxoplasma gondii ABC transporter transmembrane region domain-containing protein 0.0017 0.0086 0.021
Loa Loa (eye worm) cytoplasmic intermediate filament protein 0.0029 0.0237 0.0602
Loa Loa (eye worm) MH2 domain-containing protein 0.0126 0.1409 0.3643
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0388 0.1096
Echinococcus granulosus subfamily S1A unassigned peptidase S01 family 0.0014 0.0055 0.0106
Schistosoma mansoni inositol monophosphatase 0.0036 0.0316 0.0764
Loa Loa (eye worm) aspartic protease BmAsp-1 0.0014 0.0048 0.0113
Schistosoma mansoni ran 0.0023 0.0153 0.0365
Schistosoma mansoni steroid hormone receptor ad4bp 0.0011 0.001 0.0012
Loa Loa (eye worm) hypothetical protein 0.0022 0.015 0.0378
Schistosoma mansoni matrix metallopeptidase-9 (M10 family) 0.0041 0.0372 0.0901
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0977 0.2386
Echinococcus granulosus ATP dependent DNA helicase Q5 0.002 0.0126 0.0274
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0977 0.2386
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0011 0.001 0.0013
Trypanosoma cruzi ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.0126 0.0347
Loa Loa (eye worm) hypothetical protein 0.0014 0.0048 0.0113
Onchocerca volvulus 0.0014 0.0048 0.0135
Brugia malayi Intermediate filament tail domain containing protein 0.0055 0.0547 0.1876
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0042 0.0388 0.1096
Onchocerca volvulus 0.0022 0.015 0.0491
Toxoplasma gondii subtilisin SUB12 0.0022 0.015 0.0367
Trichomonas vaginalis inositol monophosphatase, putative 0.0036 0.0316 0.4056
Brugia malayi PAN domain containing protein 0.0022 0.015 0.0491
Loa Loa (eye worm) intermediate filament protein 0.0055 0.0547 0.1406
Echinococcus granulosus transmembrane protease serine 3 0.0014 0.0055 0.0106
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0011 0.001 0.0013
Echinococcus multilocularis multidrug resistance associated protein 1 0.0017 0.0086 0.0076
Loa Loa (eye worm) nucleolar RNA-associated protein alpha 0.0328 0.3858 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.0013
Entamoeba histolytica ATP-binding cassette protein, putative 0.0017 0.0086 0.2717
Trypanosoma brucei inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0316 0.0675
Plasmodium falciparum ADP-dependent DNA helicase RecQ 0.002 0.0126 0.1418
Schistosoma mansoni cercarial elastase (S01 family) 0.0014 0.0055 0.0122
Entamoeba histolytica ATP-binding cassette protein, putative 0.0017 0.0086 0.2717
Plasmodium falciparum importin beta, putative 0.0031 0.0252 0.3721
Brugia malayi ABC transporter transmembrane region family protein 0.0017 0.0086 0.0266
Echinococcus granulosus bloom syndrome protein 0.002 0.0126 0.0274
Onchocerca volvulus 0.0017 0.0089 0.0276
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.0013
Echinococcus multilocularis snurportin 1 0.0328 0.3858 0.3852
Schistosoma mansoni lamin 0.0055 0.0547 0.133
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.009 0.0977 0.2523
Giardia lamblia Sgs1 DNA helicase, putative 0.002 0.0126 0.602
Plasmodium vivax plasmepsin V, putative 0.0014 0.0048 0.0811
Toxoplasma gondii PAN domain-containing protein 0.0022 0.015 0.0367
Brugia malayi MH2 domain containing protein 0.0126 0.1409 0.4888
Brugia malayi aspartic protease BmAsp-2, identical 0.0014 0.0048 0.0135
Brugia malayi PAN domain containing protein 0.0022 0.015 0.0491
Brugia malayi PAN domain containing protein 0.0022 0.015 0.0491
Leishmania major GTP-binding protein, putative 0.0023 0.0153 0.0198
Echinococcus granulosus Mastin 0.0014 0.0055 0.0106
Treponema pallidum ATP-dependent DNA helicase 0.001 0.0005 0.5
Brugia malayi PAN domain containing protein 0.0022 0.015 0.0491
Leishmania major mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.1591 0.4413
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0059 0.0595 0.1453
Mycobacterium ulcerans hypothetical protein 0.0157 0.1784 1
Brugia malayi PAN domain containing protein 0.0022 0.015 0.0491
Brugia malayi cytoplasmic intermediate filament protein 0.0029 0.0237 0.0793
Brugia malayi Kringle domain containing protein 0.0017 0.0089 0.0276
Plasmodium vivax aspartyl proteinase, putative 0.0059 0.0595 1
Entamoeba histolytica ATP-binding cassette protein, putative 0.0017 0.0086 0.2717
Plasmodium falciparum GTP-binding nuclear protein RAN/TC4 0.0023 0.0153 0.1921
Loa Loa (eye worm) hypothetical protein 0.0059 0.0595 0.1532
Schistosoma mansoni cercarial elastase (S01 family) 0.0014 0.0055 0.0122
Toxoplasma gondii HEAT repeat-containing protein 0.0031 0.0252 0.0615
Loa Loa (eye worm) steroid hormone receptor 0.0011 0.001 0.0013
Echinococcus multilocularis subfamily S1A unassigned peptidase (S01 family) 0.0014 0.0055 0.0045
Loa Loa (eye worm) trypsin family protein 0.0014 0.0055 0.0129
Brugia malayi Pepsin A precursor 0.0014 0.0048 0.0135
Echinococcus multilocularis tumor protein p63 0.036 0.4247 0.4241
Echinococcus multilocularis bloom syndrome protein 0.002 0.0126 0.0116
Brugia malayi multidrug resistance related protein 1 0.0017 0.0086 0.0266
Loa Loa (eye worm) ATP-dependent DNA helicase 0.002 0.0126 0.0314
Plasmodium falciparum plasmepsin I 0.0059 0.0595 1
Echinococcus granulosus multidrug resistance associated protein 4 0.0013 0.0038 0.0067
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.0977 0.2283
Loa Loa (eye worm) hypothetical protein 0.0026 0.0189 0.0478
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0181 0.1181
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0298 0.3496 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.0013
Schistosoma mansoni hypothetical protein 0.0014 0.0055 0.0122
Toxoplasma gondii microneme protein MIC17A 0.0022 0.015 0.0367
Loa Loa (eye worm) hypothetical protein 0.002 0.0126 0.0314
Brugia malayi Eukaryotic aspartyl protease family protein 0.0014 0.0048 0.0135
Giardia lamblia GTP-binding nuclear protein RAN/TC4 0.0023 0.0153 1
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0014 0.0055 0.0122
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.0013
Schistosoma mansoni memapsin-2 (A01 family) 0.0014 0.0048 0.0107
Brugia malayi hypothetical protein 0.0247 0.2872 1
Schistosoma mansoni cellular tumor antigen P53 0.0053 0.0518 0.126
Toxoplasma gondii microneme protein MIC4 0.0022 0.015 0.0367
Toxoplasma gondii hypothetical protein 0.0048 0.0462 0.1129
Toxoplasma gondii microneme protein MIC17C 0.0022 0.015 0.0367
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.199 0.4872
Schistosoma mansoni cercarial elastase (S01 family) 0.0014 0.0055 0.0122
Schistosoma mansoni DNA helicase recq1 0.002 0.0126 0.0297
Plasmodium vivax GTP-binding nuclear protein RAN/TC4, putative 0.0023 0.0153 0.2577
Echinococcus granulosus importin subunit beta 1 0.0031 0.0252 0.0571
Plasmodium falciparum cysteine repeat modular protein 1 0.0017 0.0089 0.0741
Toxoplasma gondii hypothetical protein 0.0022 0.015 0.0367
Onchocerca volvulus 0.0055 0.0547 0.1876
Onchocerca volvulus 0.0022 0.015 0.0491
Echinococcus granulosus Peptidase S1 S6 chymotrypsin Hap 0.0014 0.0055 0.0106
Loa Loa (eye worm) PAN domain-containing protein 0.0022 0.015 0.0378
Schistosoma mansoni hypothetical protein 0.0346 0.4079 1
Trichomonas vaginalis Importin beta-1 subunit, putative 0.0025 0.0181 0.1181
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.0153 0.0425
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0059 0.0595 1
Plasmodium vivax aspartyl proteinase, putative 0.0014 0.0048 0.0811
Toxoplasma gondii PAN domain-containing protein 0.0022 0.015 0.0367
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0048 0.0107
Brugia malayi intermediate filament protein 0.0055 0.0547 0.1876
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0664 0.3523
Leishmania major importin beta-1 subunit, putative 0.0025 0.0181 0.028
Schistosoma mansoni thyroid hormone receptor 0.0011 0.001 0.0012
Schistosoma mansoni cercarial elastase (S01 family) 0.0014 0.0055 0.0122
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0664 0.1618
Trypanosoma brucei GTP-binding nuclear protein rtb2, putative 0.0023 0.0153 0.0198
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.199 0.4872
Plasmodium vivax cysteine repeat modular protein 1, putative 0.0017 0.0089 0.1492
Brugia malayi Importin beta-1 subunit 0.0031 0.0252 0.0846
Leishmania major hypothetical protein, conserved 0.0017 0.0089 0.0008
Echinococcus multilocularis cytoplasmic intermediate filament protein 0.0027 0.0201 0.0192
Plasmodium falciparum plasmepsin II 0.0059 0.0595 1
Toxoplasma gondii kringle domain-containing protein 0.0017 0.0089 0.0217
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0014 0.0055 0.0122
Schistosoma mansoni hypothetical protein 0.0346 0.4079 1
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.0013
Toxoplasma gondii PAN domain-containing protein 0.0347 0.4094 1
Entamoeba histolytica multidrug resistance protein, putative 0.0017 0.0086 0.2717
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0011 0.001 0.0012
Entamoeba histolytica Ran family GTPase 0.0023 0.0153 0.485
Leishmania major ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.0126 0.0117
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.009 0.0977 0.2386
Toxoplasma gondii eukaryotic aspartyl protease superfamily protein 0.0014 0.0048 0.0118
Schistosoma mansoni multidrug resistance protein 0.0017 0.0086 0.0199
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.0126 0.0406
Onchocerca volvulus 0.0022 0.015 0.0491
Onchocerca volvulus 0.0022 0.015 0.0491
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0059 0.0595 0.1381
Loa Loa (eye worm) hypothetical protein 0.0014 0.0055 0.0129
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0048 0.0107
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0316 0.0892
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0048 0.0107
Echinococcus granulosus snurportin 1 0.0328 0.3858 0.9083
Schistosoma mansoni multidrug resistance protein 0.0017 0.0086 0.0199
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.0595 0.1448
Brugia malayi Trypsin family protein 0.0014 0.0055 0.0157
Echinococcus granulosus GTP binding nuclear protein Ran 0.0023 0.0153 0.0339
Schistosoma mansoni RAR-like nuclear receptor 0.0011 0.001 0.0012
Toxoplasma gondii aspartyl protease 0.0014 0.0048 0.0118
Schistosoma mansoni cercarial elastase (S01 family) 0.0014 0.0055 0.0122
Brugia malayi Trypsin-like protease protein 5 0.0014 0.0055 0.0157
Loa Loa (eye worm) hypothetical protein 0.0017 0.0084 0.0206
Brugia malayi PAN domain containing protein 0.0022 0.015 0.0491
Loa Loa (eye worm) hypothetical protein 0.0014 0.0055 0.0129
Loa Loa (eye worm) hypothetical protein 0.0022 0.015 0.0378
Mycobacterium ulcerans aldehyde dehydrogenase 0.0065 0.0664 0.3523
Trichomonas vaginalis ran, putative 0.0023 0.0153 0.0586
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0059 0.0595 0.1532
Entamoeba histolytica hypothetical protein 0.0017 0.0086 0.2717
Trypanosoma cruzi importin beta-1 subunit, putative 0.0025 0.0181 0.0505
Echinococcus granulosus tumor protein p63 0.036 0.4247 1
Plasmodium vivax aspartyl protease, putative 0.0014 0.0048 0.0811
Echinococcus multilocularis Peptidase S1 S6, chymotrypsin Hap 0.0014 0.0055 0.0045
Loa Loa (eye worm) hypothetical protein 0.0022 0.015 0.0378
Echinococcus multilocularis glycoprotein Antigen 5 0.0014 0.0055 0.0045
Toxoplasma gondii aspartyl protease ASP1 0.0059 0.0595 0.1453
Toxoplasma gondii microneme protein MIC17B 0.0022 0.015 0.0367
Onchocerca volvulus 0.0022 0.015 0.0491
Echinococcus granulosus lamin dm0 0.0055 0.0547 0.1268
Toxoplasma gondii 1,3(4)-beta-glucanase 0.0022 0.015 0.0367
Echinococcus multilocularis geminin 0.0346 0.4079 0.4073
Loa Loa (eye worm) PAN domain-containing protein 0.0022 0.015 0.0378
Echinococcus multilocularis Mastin 0.0014 0.0055 0.0045
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0048 0.0107
Entamoeba histolytica myo-inositol monophosphatase, putative 0.0036 0.0316 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0011 0.001 0.0012
Schistosoma mansoni cercarial elastase (S01 family) 0.0014 0.0055 0.0122
Brugia malayi Chymotrypsin-like protease CTRL-1 precursor 0.0014 0.0055 0.0157
Entamoeba histolytica ABC transporter, putative 0.0017 0.0086 0.2717
Wolbachia endosymbiont of Brugia malayi fructose-1,6-bisphosphatase 0.0036 0.0316 0.5
Brugia malayi ATP-dependent DNA helicase, RecQ family protein 0.002 0.0126 0.0406
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0011 0.001 0.0012
Plasmodium falciparum ATP-dependent DNA helicase Q1 0.002 0.0126 0.1418
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0048 0.0107
Schistosoma mansoni DNA helicase recq5 0.002 0.0126 0.0297
Echinococcus multilocularis transmembrane protease serine 3 0.0014 0.0055 0.0045
Trypanosoma cruzi GTP-binding nuclear protein rtb2, putative 0.0023 0.0153 0.0425
Loa Loa (eye worm) hypothetical protein 0.0014 0.0055 0.0129
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0141 0.1591 0.4543
Schistosoma mansoni coup transcription factor 0.0011 0.001 0.0012
Echinococcus granulosus ATP dependent DNA helicase Q1 0.002 0.0126 0.0274
Loa Loa (eye worm) hypothetical protein 0.0247 0.2872 0.7441
Loa Loa (eye worm) ABC transporter transmembrane region family protein 0.0017 0.0086 0.021
Onchocerca volvulus 0.0022 0.015 0.0491
Trypanosoma cruzi mitochondrial DNA polymerase beta-PAK, putative 0.0051 0.0499 0.1415
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0014 0.0055 0.0122
Trypanosoma cruzi hypothetical protein, conserved 0.0017 0.0089 0.0241
Plasmodium vivax aspartyl protease, putative 0.0014 0.0048 0.0811
Schistosoma mansoni hypothetical protein 0.0328 0.3858 0.9457
Loa Loa (eye worm) multidrug resistance-associated protein 0.0013 0.004 0.009
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0011 0.001 0.0012
Loa Loa (eye worm) RecQ helicase 0.002 0.0126 0.0314
Schistosoma mansoni hypothetical protein 0.0014 0.0055 0.0122
Loa Loa (eye worm) hypothetical protein 0.0014 0.0055 0.0129
Plasmodium vivax ADP-dependent DNA helicase RecQ, putative 0.001 0.0005 0.008
Entamoeba histolytica ATP-binding cassette protein, putative 0.0017 0.0086 0.2717
Loa Loa (eye worm) hypothetical protein 0.0022 0.015 0.0378
Echinococcus multilocularis multidrug resistance associated protein 4 0.0013 0.0038 0.0028
Echinococcus multilocularis importin subunit beta 1 0.0031 0.0252 0.0242
Echinococcus granulosus cytoplasmic intermediate filament protein 0.0027 0.0201 0.0452
Loa Loa (eye worm) hypothetical protein 0.0022 0.015 0.0378
Trypanosoma cruzi mitochondrial DNA polymerase beta, putative 0.0298 0.3496 1
Brugia malayi aspartic protease BmAsp-1, identical 0.0014 0.0048 0.0135
Loa Loa (eye worm) intermediate filament tail domain-containing protein 0.0055 0.0547 0.1406
Brugia malayi PAN domain containing protein 0.0022 0.015 0.0491
Toxoplasma gondii inositol(myo)-1(or 4)-monophosphatase 2, putative 0.0036 0.0316 0.0772
Loa Loa (eye worm) aspartyl protease 6 0.0014 0.0048 0.0113
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.0013
Brugia malayi Protein kinase domain containing protein 0.0017 0.0089 0.0276
Giardia lamblia Multidrug resistance-associated protein 1 0.0017 0.0086 0.0242
Loa Loa (eye worm) hypothetical protein 0.0014 0.0055 0.0129
Loa Loa (eye worm) hypothetical protein 0.0247 0.2872 0.7441
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.009 0.0977 0.3379
Loa Loa (eye worm) PAN domain-containing protein 0.0022 0.015 0.0378
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0065 0.0664 0.0655
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0011 0.001 0.0013
Loa Loa (eye worm) hypothetical protein 0.0014 0.0055 0.0129
Loa Loa (eye worm) hypothetical protein 0.0014 0.0055 0.0129
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0014 0.0055 0.0122
Leishmania major mitochondrial DNA polymerase beta 0.0298 0.3496 1
Brugia malayi PAN domain containing protein 0.0022 0.015 0.0491
Toxoplasma gondii GTP-binding nuclear protein ran/tc4 0.0023 0.0153 0.0374
Loa Loa (eye worm) GTP-binding nuclear protein RAN/TC4 0.0023 0.0153 0.0385
Schistosoma mansoni aldehyde dehydrogenase 0.0065 0.0664 0.1618
Trypanosoma cruzi DNA polymerase beta thumb, putative 0.0042 0.0388 0.1096
Toxoplasma gondii PAN domain-containing protein 0.0347 0.4094 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0011 0.001 0.0013
Echinococcus granulosus intermediate filament protein 0.0055 0.0547 0.1268
Schistosoma mansoni multidrug resistance protein 0.0017 0.0086 0.0199
Loa Loa (eye worm) hypothetical protein 0.0022 0.015 0.0378
Plasmodium falciparum plasmepsin IV 0.0059 0.0595 1
Loa Loa (eye worm) hypothetical protein 0.0054 0.0534 0.1375
Loa Loa (eye worm) hypothetical protein 0.0014 0.0048 0.0113
Toxoplasma gondii PAN/Apple domain-containing protein 0.0022 0.015 0.0367
Onchocerca volvulus 0.0014 0.0048 0.0135
Leishmania major myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0316 0.0675
Loa Loa (eye worm) hypothetical protein 0.001 0.0005 0.00000000026412
Brugia malayi Trypsin family protein 0.0014 0.0055 0.0157
Toxoplasma gondii aspartyl protease ASP3 0.0014 0.0048 0.0118
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0017 0.0086 0.0232
Giardia lamblia MRP-like ABC transporter 0.0017 0.0086 0.0242
Onchocerca volvulus 0.0022 0.015 0.0491
Loa Loa (eye worm) hypothetical protein 0.0027 0.0201 0.051
Brugia malayi Bloom's syndrome protein homolog 0.002 0.0126 0.0406
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0014 0.0055 0.0122
Entamoeba histolytica recQ family DNA helicase 0.001 0.0005 0.0151
Plasmodium vivax aspartyl protease, putative 0.0014 0.0048 0.0811
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0011 0.001 0.0012
Loa Loa (eye worm) hypothetical protein 0.0055 0.0547 0.1406
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0065 0.0664 0.1544
Echinococcus multilocularis tissue type plasminogen activator 0.0017 0.0089 0.0079
Plasmodium vivax plasmepsin IV, putative 0.0059 0.0595 1
Echinococcus granulosus lamin 0.0055 0.0547 0.1268
Echinococcus granulosus multidrug resistance associated protein 1 0.0017 0.0086 0.018
Entamoeba histolytica hypothetical protein 0.0025 0.0181 0.5733
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.0977 0.0968
Toxoplasma gondii PAN domain-containing protein 0.0022 0.015 0.0367
Loa Loa (eye worm) hypothetical protein 0.0017 0.0086 0.021
Toxoplasma gondii ATP-dependent DNA helicase, RecQ family protein 0.002 0.0126 0.0307
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0065 0.0664 0.26
Loa Loa (eye worm) hypothetical protein 0.0017 0.0086 0.021
Brugia malayi Inositol-1 0.0036 0.0316 0.1071
Loa Loa (eye worm) hypothetical protein 0.0031 0.0252 0.0641
Trichomonas vaginalis myo inositol monophosphatase, putative 0.0036 0.0316 0.4056
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0011 0.001 0.0012
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.009 0.0977 0.0968
Loa Loa (eye worm) hypothetical protein 0.0022 0.015 0.0378
Mycobacterium ulcerans extragenic suppressor protein SuhB 0.0036 0.0316 0.1512
Brugia malayi Trypsin family protein 0.0014 0.0055 0.0157
Echinococcus granulosus enteropeptidase 0.0014 0.0055 0.0106
Mycobacterium leprae possible inositol monophosphatase SubH (IMPase) (inositol-1-phosphatase) (I-1-Pase ). 0.0032 0.027 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0011 0.001 0.0013
Toxoplasma gondii microneme protein, putative 0.0022 0.015 0.0367
Echinococcus granulosus tissue type plasminogen activator 0.0017 0.0089 0.0187
Echinococcus granulosus inositol monophosphatase 1 0.0036 0.0316 0.0723
Loa Loa (eye worm) hypothetical protein 0.0026 0.0189 0.0478
Trypanosoma cruzi multidrug resistance protein E, putative 0.0017 0.0086 0.0232
Echinococcus multilocularis ATP dependent DNA helicase Q1 0.002 0.0126 0.0116
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0014 0.0055 0.0122
Loa Loa (eye worm) hypothetical protein 0.0053 0.0518 0.1333
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0065 0.0664 0.1695
Loa Loa (eye worm) inositol-1 0.0036 0.0316 0.0808
Schistosoma mansoni subfamily S1A unassigned peptidase (S01 family) 0.0014 0.0055 0.0122
Trypanosoma brucei mitochondrial DNA polymerase beta 0.0298 0.3496 1
Loa Loa (eye worm) transcription factor SMAD2 0.0126 0.1409 0.3643
Brugia malayi hypothetical protein 0.0014 0.0048 0.0135
Trypanosoma brucei ATP-dependent DEAD/H DNA helicase recQ, putative 0.002 0.0126 0.0117
Schistosoma mansoni hypothetical protein 0.0017 0.0089 0.0206
Brugia malayi hypothetical protein 0.0014 0.0055 0.0157
Schistosoma mansoni lamin 0.0055 0.0547 0.133
Trypanosoma cruzi myo-inositol-1(or 4)-monophosphatase 1, putative 0.0036 0.0316 0.0892
Brugia malayi RNA, U transporter 1 0.0087 0.0939 0.3247
Trypanosoma brucei mitochondrial DNA polymerase beta-PAK 0.0141 0.1591 0.4413
Echinococcus granulosus glycoprotein Antigen 5 0.0014 0.0055 0.0106
Trypanosoma cruzi hypothetical protein 0.0013 0.0038 0.0095
Entamoeba histolytica recQ family helicase, putative 0.002 0.0126 0.398
Trypanosoma brucei DNA polymerase beta thumb, putative 0.0042 0.0388 0.0885
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0011 0.001 0.0013
Brugia malayi PAN domain containing protein 0.0022 0.015 0.0491
Onchocerca volvulus Huntingtin homolog 0.0247 0.2872 1
Echinococcus granulosus geminin 0.0346 0.4079 0.9605
Schistosoma mansoni ran 0.0023 0.0153 0.0365
Brugia malayi GTP-binding nuclear protein RAN/TC4 0.0023 0.0153 0.0502
Plasmodium falciparum plasmepsin VI 0.0059 0.0595 1
Onchocerca volvulus Huntingtin homolog 0.0247 0.2872 1
Onchocerca volvulus 0.0022 0.015 0.0491
Echinococcus multilocularis GTP binding nuclear protein Ran 0.0023 0.0153 0.0144
Onchocerca volvulus 0.0022 0.015 0.0491
Echinococcus multilocularis multidrug resistance associated protein 7 0.0017 0.0086 0.0076
Loa Loa (eye worm) hypothetical protein 0.0011 0.001 0.0013
Onchocerca volvulus 0.0022 0.015 0.0491
Plasmodium vivax importin-beta 2, putative 0.0031 0.0252 0.4231
Schistosoma mansoni cercarial elastase (S01 family) 0.0014 0.0055 0.0122
Toxoplasma gondii hypothetical protein 0.0022 0.015 0.0367
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0014 0.0055 0.0122
Onchocerca volvulus 0.0055 0.0547 0.1876
Onchocerca volvulus 0.0014 0.0055 0.0157
Brugia malayi Trypsin family protein 0.0014 0.0055 0.0157
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0011 0.001 0.0013
Schistosoma mansoni retinoic acid receptor RXR 0.0011 0.001 0.0012
Onchocerca volvulus 0.0014 0.0055 0.0157
Trichomonas vaginalis importin beta-1, putative 0.0025 0.0181 0.1181
Schistosoma mansoni thyroid hormone receptor 0.0011 0.001 0.0012
Onchocerca volvulus 0.0014 0.0055 0.0157
Schistosoma mansoni intermediate filament proteins 0.0055 0.0547 0.133
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.009 0.0977 0.2283
Schistosoma mansoni cercarial elastase (S01 family) 0.0014 0.0055 0.0122
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0014 0.0048 0.0107
Giardia lamblia Multidrug resistance-associated protein 1 0.0017 0.0086 0.0242
Schistosoma mansoni inositol monophosphatase 0.0036 0.0316 0.0764
Echinococcus multilocularis musashi 0.0055 0.0547 0.0538
Trypanosoma cruzi multidrug resistance-associated protein, putative 0.0017 0.0086 0.0232
Echinococcus multilocularis inositol monophosphatase 1 0.0036 0.0316 0.0307
Onchocerca volvulus 0.0014 0.0055 0.0157
Echinococcus multilocularis ATP dependent DNA helicase Q5 0.002 0.0126 0.0116
Trypanosoma brucei importin beta-1 subunit, putative 0.0031 0.0252 0.0486

Activities

Activity type Activity value Assay description Source Reference
Average AUC (ADMET) = 35.3 ug min-1 ml-1 Average area under curve value of the compound dosed at 0.3mg/kg,iv in ferrets. ChEMBL. 1588555
Average peak Concn. (ADMET) = 2.11 ug ml-1 Average peak plasma drug concentration of the compound after iv dose of 0.3 mg/kg in ferrets. ChEMBL. 1588555
Average peak Concn. (ADMET) = 4.83 ug ml-1 Average peak plasma drug concentration of the compound after id dose of 10 mg/kg in ferrets(Plasma samples collected from arterial blood). ChEMBL. 1588555
Average peak Concn. (ADMET) = 6.01 ug ml-1 Average peak plasma drug concentration of the compound after id dose of 10 mg/kg in ferrets(Plasma samples collected from portal blood). ChEMBL. 1588555
Avg AUC, (ADMET) = 391 ug min-1 ml-1 Average area under curve value of the compound dosed at 10mg/kg,id in ferrets. ChEMBL. 1588555
F (ADMET) = 16 % Bioavailability in monkey (i.d. dosing) ChEMBL. 1588555
F (ADMET) = 28 % Bioavailability in ferret ChEMBL. 1588555
IC50 (functional) = 1.5 nM Inhibitory activity against monkey plasma at pH 7.7 ChEMBL. 1588555
IC50 (binding) = 2.4 nM In vitro activity against human renin (pH 6.0) ChEMBL. 1588555
IC50 (binding) = 2.4 nM In vitro activity against human renin (pH 6.0) ChEMBL. 1588555
IC50 (binding) = 2.8 nM In vitro potency against human plasma renin at a pH of 7.4 ChEMBL. 1588555
IC50 (binding) = 2.8 nM Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4 ChEMBL. 7932521
IC50 (binding) = 2.8 nM In vitro potency against human plasma renin at a pH of 7.4 ChEMBL. 1588555
IC50 (binding) = 2.8 nM Tested in vitro for its ability to inhibit the human plasma renin at pH of 7.4 ChEMBL. 7932521
Inhibition (binding) = 0 % Inhibitory activity against human cathepsin G at a concentration of 1 x 10e-5 M ChEMBL. 1588555
Inhibition (binding) = 0 % Inhibitory activity against human cathepsin G at a concentration of 1 x 10e-5 M ChEMBL. 1588555
Inhibition (binding) = 2 % Inhibitory activity against human pepsin at a concentration of 1 x 10e-5 M ChEMBL. 1588555
Inhibition (binding) = 2 % Inhibitory activity against human pepsin at a concentration of 1 x 10e-5 M ChEMBL. 1588555
Inhibition (binding) = 3 % Inhibitory activity against bovine cathepsin D at a concentration of 1 x 10e-5 M ChEMBL. 1588555
Inhibition (binding) = 3 % Inhibitory activity against bovine cathepsin D at a concentration of 1 x 10e-5 M ChEMBL. 1588555
Inhibition (binding) = 6 % Inhibitory activity against human cathepsin D at a concentration of 1 x 10e-5 M ChEMBL. 1588555
Inhibition (binding) = 6 % Inhibitory activity against human cathepsin D at a concentration of 1 x 10e-5 M ChEMBL. 1588555
Inhibition (binding) = 11 % Inhibitory activity against human Gastricsin at a concentration of 1 x 10e-5 M ChEMBL. 1588555
Inhibition (binding) = 11 % Inhibitory activity against human Gastricsin at a concentration of 1 x 10e-5 M ChEMBL. 1588555
Inhibition (binding) = 13 % Inhibitory activity against porcine pepsin at a concentration of 1 x 10e-5 M ChEMBL. 1588555
Inhibition (binding) = 13 % Inhibitory activity against porcine pepsin at a concentration of 1 x 10e-5 M ChEMBL. 1588555
logD (ADMET) = 3.3 Partition coefficient (logD6.5) ChEMBL. 1588555
logD (ADMET) = 3.3 Partition coefficient (logD6.5) ChEMBL. 7932521
logD (ADMET) = 4.3 Partition coefficient (logD7.4) ChEMBL. 1588555
logD (ADMET) = 4.3 Partition coefficient (logD7.4) ChEMBL. 7932521
Rate (functional) = 4.26 nM min-1 (nM of cytochrome P450)-1 Mean rate of metabolism of renin inhibitor by human liver microsome samples FGL-852 and EGF-426 ChEMBL. 7932521
Rate (functional) = 4.26 nM min-1 (nM of cytochrome P450)-1 Mean rate of metabolism of renin inhibitor by human liver microsome samples FGL-852 and EGF-426 ChEMBL. 7932521
S = 0.21 mg ml-1 Aqueous solubility of the compound at a pH of 7.4. ChEMBL. 1588555
S = 0.21 mg ml-1 Aqueous solubility (37 degree C) ChEMBL. 7932521

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

2 literature references were collected for this gene.

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