Detailed information for compound 71844

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 504.702 | Formula: C29H48N2O5
  • H donors: 4 H acceptors: 4 LogP: 5.79 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCOC(=O)C(N[C@H](C(=O)N[C@H]([C@H]([C@H](CC(C)C)O)O)CC1CCCCC1)C)CCc1ccccc1
  • InChi: 1S/C29H48N2O5/c1-5-36-29(35)24(17-16-22-12-8-6-9-13-22)30-21(4)28(34)31-25(19-23-14-10-7-11-15-23)27(33)26(32)18-20(2)3/h6,8-9,12-13,20-21,23-27,30,32-33H,5,7,10-11,14-19H2,1-4H3,(H,31,34)/t21-,24?,25-,26-,27+/m0/s1
  • InChiKey: VZHXIXMIDOZYSW-WLAADAIHSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

No synonyms found for this compound

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 knowlesi plasmepsin IV, putative Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II 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
Theileria parva pepsinogen, putative 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 yoelii hypothetical protein 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
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium berghei plasmepsin VI 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
Schistosoma mansoni cathepsin D (A01 family) 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
Loa Loa (eye worm) hypothetical protein 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 IV 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
Neospora caninum Renin, related 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 subfamily A1A unassigned peptidase (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
Plasmodium yoelii plasmepsin 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
Toxoplasma gondii aspartyl proteinase (eimepsin), putative 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
Schistosoma japonicum ko:K01379 cathepsin D [EC3.4.23.5], putative 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
Cryptosporidium hominis aspartyl protease precursor 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 yoelii hypothetical 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
Toxoplasma gondii aspartyl protease ASP1 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
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
Trichomonas vaginalis Nicastrin precursor, putative 0.1527 0.1145 0.4646
Brugia malayi CHE-14 protein 0.2777 0.2153 0.2153
Trichomonas vaginalis conserved hypothetical protein 0.2777 0.2153 0.8733
Trypanosoma brucei Aph-1 protein, putative 0.4877 0.3844 0.7184
Brugia malayi gamma-secretase subunit pen-2 0.2941 0.2284 0.2284
Loa Loa (eye worm) gamma-secretase subunit aph-1 1.2516 1 1
Loa Loa (eye worm) presenilin spe-4 0.1097 0.0799 0.0799
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.3133 0.244 0.9896
Entamoeba histolytica presenilin 1 peptidase, putative 0.3133 0.244 1
Brugia malayi Hydroxymethylglutaryl-coenzyme A reductase family protein 0.6746 0.5351 0.5351
Echinococcus granulosus Nicastrin 0.1527 0.1145 0.1145
Echinococcus multilocularis protein patched 0.2777 0.2153 0.2153
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.6746 0.5351 1
Echinococcus granulosus gamma secretase subunit aph 1 1.2516 1 1
Schistosoma mansoni alzheimer's disease beta-amyloid related 0.0813 0.057 0.057
Leishmania major presenilin-like aspartic peptidase, putative,presenilin-like aspartic peptidase, clan AD, family A22A, putative 0.3133 0.244 0.4559
Echinococcus granulosus Niemann Pick C1 protein 0.2777 0.2153 0.2153
Echinococcus granulosus presenilin enhancer 2 0.2941 0.2284 0.2284
Loa Loa (eye worm) hypothetical protein 0.6746 0.5351 0.5351
Echinococcus multilocularis presenilin 0.3133 0.244 0.244
Echinococcus multilocularis sterol regulatory element binding protein 0.2777 0.2153 0.2153
Schistosoma mansoni hypothetical protein 0.1527 0.1145 0.1145
Trypanosoma cruzi Nicastrin, putative 0.0561 0.0367 0.0685
Brugia malayi Presenilin-like protein At2g29900 0.1097 0.0799 0.0799
Brugia malayi Presenilin spe-4 0.1097 0.0799 0.0799
Echinococcus granulosus presenilin 0.3133 0.244 0.244
Loa Loa (eye worm) hypothetical protein 0.0471 0.0294 0.0294
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.6746 0.5351 0.5351
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.3133 0.244 0.4559
Brugia malayi hypothetical protein 0.1527 0.1145 0.1145
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.3165 0.2465 1
Trypanosoma cruzi Nicastrin, putative 0.0561 0.0367 0.0685
Brugia malayi Presenilin family protein 0.3133 0.244 0.244
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.3165 0.2465 1
Toxoplasma gondii hypothetical protein 0.0885 0.0628 0.7857
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.3165 0.2465 1
Trypanosoma brucei presenilin-like aspartic peptidase, putative 0.3133 0.244 0.4559
Trichomonas vaginalis Nicastrin precursor, putative 0.1527 0.1145 0.4646
Trypanosoma cruzi Aph-1 protein, putative 0.4877 0.3844 0.7184
Echinococcus multilocularis Nicastrin 0.1527 0.1145 0.1145
Brugia malayi hypothetical protein 0.1097 0.0799 0.0799
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.6746 0.5351 0.5351
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.2777 0.2153 0.2153
Leishmania major hypothetical protein, conserved 0.0885 0.0628 0.1173
Echinococcus granulosus sterol regulatory element binding protein 0.2777 0.2153 0.2153
Brugia malayi hypothetical protein 0.1097 0.0799 0.0799
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.3165 0.2465 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.6746 0.5351 1
Schistosoma mansoni subfamily A22A unassigned peptidase (A22 family) 0.3133 0.244 0.244
Schistosoma mansoni gamma-secretase subunit aph-1 1.2516 1 1
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.3133 0.244 0.9896
Trypanosoma brucei Presenilin enhancer-2 subunit of gamma secretase, putative 0.0885 0.0628 0.1173
Echinococcus granulosus Protein patched homolog 1 0.2777 0.2153 0.2153
Schistosoma mansoni niemann-pick C1 (NPC1) 0.2777 0.2153 0.2153
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.6746 0.5351 0.5351
Loa Loa (eye worm) hypothetical protein 0.2777 0.2153 0.2153
Schistosoma mansoni patched 1 0.2777 0.2153 0.2153
Trypanosoma cruzi Aph-1 protein, putative 0.4877 0.3844 0.7184
Echinococcus multilocularis protein dispatched 1 0.2777 0.2153 0.2153
Loa Loa (eye worm) hypothetical protein 0.0944 0.0675 0.0675
Trypanosoma cruzi presenilin-like aspartic peptidase, putative 0.3133 0.244 0.4559
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.6746 0.5351 1
Loa Loa (eye worm) gamma-secretase subunit pen-2 0.2941 0.2284 0.2284
Echinococcus multilocularis presenilin enhancer 2 0.2941 0.2284 0.2284
Loa Loa (eye worm) hypothetical protein 0.1757 0.1331 0.1331
Brugia malayi Presenilin spe-4 0.1097 0.0799 0.0799
Trichomonas vaginalis Clan AD, family A22, presenilin-like aspartic peptidase 0.3133 0.244 0.9896
Loa Loa (eye worm) hypothetical protein 0.1527 0.1145 0.1145
Echinococcus granulosus nicalin 0.0561 0.0367 0.0367
Echinococcus multilocularis Niemann Pick C1 protein 0.2777 0.2153 0.2153
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0055 0.0055
Toxoplasma gondii hypothetical protein 0.1097 0.0799 1
Brugia malayi hypothetical protein 0.1527 0.1145 0.1145
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.6746 0.5351 0.5
Echinococcus multilocularis gamma secretase subunit aph 1 1.2516 1 1
Echinococcus multilocularis Nicastrin 0.1527 0.1145 0.1145
Echinococcus multilocularis nicalin 0.0561 0.0367 0.0367
Brugia malayi hypothetical protein 0.1097 0.0799 0.0799
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0055 0.0055
Brugia malayi Presenilin spe-4 0.1097 0.0799 0.0799
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.6746 0.5351 1
Brugia malayi Amyloid A4 extracellular domain containing protein 0.223 0.1712 0.1712
Trypanosoma brucei Nicastrin, putative 0.0561 0.0367 0.0685

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 130 nM In vitro potency against purified renin at a pH of 6.0. ChEMBL. 1588554
IC50 (binding) = 130 nM In vitro potency against purified renin at a pH of 6.0. ChEMBL. 1588554
IC50 (binding) = 150 nM In vitro potency against purified renin at a pH of 6.0. ChEMBL. 1588554
IC50 (binding) = 150 nM In vitro potency against purified renin at a pH of 6.0. ChEMBL. 1588554

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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