Detailed information for compound 167041

Basic information

Technical information
  • TDR Targets ID: 167041
  • Name: 3-[[(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 ]-2-propan-2-ylhexanoyl]amino]propanoic acid
  • MW: 731.959 | Formula: C40H65N3O9
  • H donors: 4 H acceptors: 6 LogP: 6.14 Rotable bonds: 26
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCC[C@@H](C(=O)N[C@H]([C@H](C[C@H](C(=O)NCCC(=O)O)C(C)C)O)CC1CCCCC1)O[C@H](C(=O)N1CCC(CC1)OCOC)Cc1ccccc1
  • InChi: 1S/C40H65N3O9/c1-5-6-17-35(52-36(25-30-15-11-8-12-16-30)40(49)43-22-19-31(20-23-43)51-27-50-4)39(48)42-33(24-29-13-9-7-10-14-29)34(44)26-32(28(2)3)38(47)41-21-18-37(45)46/h8,11-12,15-16,28-29,31-36,44H,5-7,9-10,13-14,17-27H2,1-4H3,(H,41,47)(H,42,48)(H,45,46)/t32-,33-,34-,35-,36-/m0/s1
  • InChiKey: CSGXCXQJLMSQFF-XYPUQJIVSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-[[(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-hexanoyl]amino]propanoic acid
  • 3-[[(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-1-oxohexyl]amino]propanoic acid
  • 3-[[(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]-2-propan-2-yl-hexanoyl]amino]propanoic acid
  • 3-[[(2S,4S,5S)-5-[[(2S)-2-[(1S)-1-benzyl-2-keto-2-[4-(methoxymethoxy)piperidino]ethoxy]hexanoyl]amino]-6-cyclohexyl-4-hydroxy-2-isopropyl-hexanoyl]amino]propionic acid
  • 3-[[(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]hexanoyl]amino]propanoic acid
  • 3-[[(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]-1-oxohexyl]amino]propanoic acid
  • 3-[[(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-hexanoyl]amino]propionic acid

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
Plasmodium falciparum plasmepsin II 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 japonicum Cathepsin D precursor, putative 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
Toxoplasma gondii aspartyl protease ASP1 Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin I 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
Plasmodium berghei plasmepsin IV 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
Theileria parva pepsinogen, putative 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
Plasmodium knowlesi aspartyl protease, putative 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
Neospora caninum Pepsinogen A1, 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
Neospora caninum Renin, related Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein 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 yoelii hypothetical protein 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 vivax plasmepsin IV, putative 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
Plasmodium yoelii plasmepsin 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
Babesia bovis eukaryotic aspartyl protease family protein 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
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 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
Candida albicans vacuolar aspartic proteinase precursor similar to S. cerevisiae PEP4 (YPL154C) 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 IV Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin VI 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
Plasmodium falciparum plasmepsin VI 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
Mycobacterium ulcerans fatty-acid-CoA ligase 0.0051 0.2072 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0178 1 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0178 1 1
Echinococcus granulosus chromobox protein 1 0.0058 0.2525 0.6748
Schistosoma mansoni tyrosinase precursor 0.0178 1 1
Mycobacterium tuberculosis Probable chain -fatty-acid-CoA ligase FadD13 (fatty-acyl-CoA synthetase) 0.0051 0.2072 1
Loa Loa (eye worm) tyrosinase 1 0.0178 1 1
Brugia malayi Hypothetical tyrosinase-like protein C02C2.1 in chromosome III 0.0178 1 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0033 0.0933 0.0462
Trichomonas vaginalis chromobox protein, putative 0.0058 0.2525 0.9793
Loa Loa (eye worm) PHD-finger family protein 0.0021 0.0185 0.0185
Loa Loa (eye worm) hypothetical protein 0.0071 0.3301 0.3301
Loa Loa (eye worm) hypothetical protein 0.0026 0.0494 0.0494
Loa Loa (eye worm) ShTK domain-containing protein 0.0178 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.127 0.127
Loa Loa (eye worm) hypothetical protein 0.0038 0.127 0.127
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 0.0059 0.2572 0.2482
Loa Loa (eye worm) hypothetical protein 0.0059 0.2572 0.2572
Brugia malayi Hypothetical tyrosinase-like protein F21C3.2 in chromosome I 0.0178 1 1
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 0.0059 0.2572 1
Onchocerca volvulus 0.0051 0.2072 0.166
Brugia malayi chromobox protein homolog 3 0.0033 0.0933 0.0505
Loa Loa (eye worm) hypothetical protein 0.0038 0.127 0.127
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.006 0.2615 0.6999
Entamoeba histolytica acyl-CoA synthetase, putative 0.0051 0.2072 1
Mycobacterium ulcerans long-chain-fatty-acid--CoA ligase 0.0051 0.2072 1
Schistosoma mansoni transcription factor LCR-F1 0.003 0.0773 0.0662
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD2 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0051 0.2072 0.5
Plasmodium vivax plasmepsin IV, putative 0.0059 0.2572 1
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0077 0.3685 1
Brugia malayi Bromodomain containing protein 0.0038 0.1284 0.0872
Echinococcus granulosus cathepsin d lysosomal aspartyl protease 0.0059 0.2572 0.6877
Brugia malayi Common central domain of tyrosinase family protein 0.0178 1 1
Plasmodium falciparum plasmepsin II 0.0059 0.2572 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0077 0.3685 1
Brugia malayi AMP-binding enzyme family protein 0.0051 0.2072 0.1698
Mycobacterium tuberculosis Fatty-acid-AMP ligase FadD30 (fatty-acid-AMP synthetase) (fatty-acid-AMP synthase) 0.0038 0.127 0.139
Loa Loa (eye worm) heterochromatin protein 1 0.0058 0.2525 0.2525
Leishmania major 4-coumarate:coa ligase-like protein 0.0051 0.2072 0.5
Onchocerca volvulus 0.0178 1 1
Brugia malayi Bromodomain containing protein 0.0075 0.3567 0.3263
Loa Loa (eye worm) hypothetical protein 0.0038 0.127 0.127
Leishmania major 4-coumarate:coa ligase-like protein 0.0051 0.2072 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.9724 0.972
Brugia malayi hypothetical protein 0.003 0.0773 0.0337
Loa Loa (eye worm) hypothetical protein 0.0178 1 1
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0933 0.2658
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0077 0.3685 0.3387
Loa Loa (eye worm) hypothetical protein 0.0033 0.0933 0.0933
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.9724 0.972
Echinococcus multilocularis chromobox protein 1 0.0058 0.2525 0.6748
Echinococcus granulosus chromobox protein 1 0.0058 0.2525 0.6748
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.0036 0.1136 0.2853
Schistosoma mansoni hypothetical protein 0.003 0.0773 0.0662
Loa Loa (eye worm) hypothetical protein 0.0043 0.1554 0.1554
Echinococcus multilocularis cathepsin d (lysosomal aspartyl protease) 0.0059 0.2572 0.6877
Trichomonas vaginalis chromobox protein, putative 0.0058 0.2525 0.9793
Entamoeba histolytica acyl-coA synthetase, putative 0.0051 0.2072 1
Brugia malayi Heterochromatin protein 1 0.0058 0.2525 0.2173
Schistosoma mansoni tyrosinase precursor 0.0178 1 1
Loa Loa (eye worm) hypothetical protein 0.0038 0.1288 0.1288
Schistosoma mansoni hypothetical protein 0.0021 0.0185 0.0067
Mycobacterium ulcerans long-chain-fatty-acid-CoA ligase 0.0051 0.2072 1
Onchocerca volvulus 0.0178 1 1
Trichomonas vaginalis chromobox protein, putative 0.0035 0.1087 0.3349
Loa Loa (eye worm) aspartic protease BmAsp-2 0.0059 0.2572 0.2572
Mycobacterium ulcerans acyl-CoA synthetase 0.0051 0.2072 1
Mycobacterium ulcerans hypothetical protein 0.0051 0.2072 1
Mycobacterium ulcerans long-chain fatty-acid CoA ligase 0.0051 0.2072 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0051 0.2072 1
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0077 0.3685 0.3609
Toxoplasma gondii aspartyl protease ASP1 0.0059 0.2572 0.5
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.003 0.0773 0.1833
Loa Loa (eye worm) ShTK domain-containing protein 0.0178 1 1
Schistosoma mansoni chromobox protein 0.0058 0.2525 0.2436
Loa Loa (eye worm) hypothetical protein 0.0051 0.2072 0.2072
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0077 0.3685 0.3609
Echinococcus multilocularis fetal alzheimer antigen, falz 0.0023 0.0303 0.0518
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 0.0059 0.2572 0.5
Onchocerca volvulus 0.0178 1 1
Loa Loa (eye worm) hypothetical protein 0.0051 0.2072 0.2072
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0077 0.3685 0.3685
Plasmodium falciparum plasmepsin I 0.0059 0.2572 1
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0077 0.3685 1
Brugia malayi AMP-binding enzyme family protein 0.0051 0.2072 0.1698
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0077 0.3685 0.3609
Echinococcus multilocularis chromobox protein 1 0.0058 0.2525 0.6748
Loa Loa (eye worm) hypothetical protein 0.0051 0.2072 0.2072
Chlamydia trachomatis acylglycerophosphoethanolamine acyltransferase 0.0038 0.127 0.5
Plasmodium falciparum plasmepsin VI 0.0059 0.2572 1
Schistosoma mansoni acetyl-CoA C-acetyltransferase 0.0023 0.0303 0.0187
Loa Loa (eye worm) hypothetical protein 0.0041 0.1435 0.1435
Schistosoma mansoni bromodomain containing protein 0.0063 0.2838 0.2752
Plasmodium vivax aspartyl proteinase, putative 0.0059 0.2572 1
Leishmania major 4-coumarate:coa ligase-like protein 0.0051 0.2072 0.5
Mycobacterium leprae PROBABLE FATTY-ACID-CoA LIGASE FADD7 (FATTY-ACID-CoA SYNTHETASE) (FATTY-ACID-CoA SYNTHASE) 0.0051 0.2072 0.5
Schistosoma mansoni chromobox protein 0.0058 0.2525 0.2436
Trichomonas vaginalis chromobox protein, putative 0.0035 0.1087 0.3349
Echinococcus granulosus fetal alzheimer antigen falz 0.0023 0.0303 0.0518
Brugia malayi AMP-binding enzyme family protein 0.0051 0.2072 0.1698
Mycobacterium tuberculosis Probable fatty-acid-CoA ligase FadD2 (fatty-acid-CoA synthetase) (fatty-acid-CoA synthase) 0.0051 0.2072 1
Echinococcus granulosus bromodomain adjacent to zinc finger domain 0.006 0.2615 0.6999
Trichomonas vaginalis conserved hypothetical protein 0.0033 0.0933 0.2658
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0077 0.3685 1
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0035 0.1087 0.0624
Loa Loa (eye worm) hypothetical protein 0.0178 1 1
Onchocerca volvulus 0.0178 1 1
Echinococcus multilocularis bromodomain adjacent to zinc finger domain 0.0036 0.1136 0.2853
Loa Loa (eye worm) hypothetical protein 0.0038 0.127 0.127
Entamoeba histolytica acyl-CoA synthetase, putative 0.0051 0.2072 1
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.003 0.0773 0.1833
Plasmodium falciparum plasmepsin IV 0.0059 0.2572 1
Mycobacterium ulcerans acyl-CoA synthetase 0.0051 0.2072 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 6.8 nM Tested in vitro for its ability to inhibit the human plasma renin ChEMBL. 7932521
IC50 (binding) = 6.8 nM Tested in vitro for its ability to inhibit the human plasma renin ChEMBL. 7932521
logD (ADMET) = 1.9 Partition coefficient (logD6.5) ChEMBL. 7932521
logD (ADMET) = 2.8 Partition coefficient (logD7.4) 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.
 
In any case, if you have information about papers containing relevant validation data for this target, please log in using your TDR Targets username and password and send them to us using the corresponding form in this page (only visible to registered users) or contact us.

External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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