Detailed information for compound 302290

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 710.86 | Formula: C37H54N6O8
  • H donors: 5 H acceptors: 7 LogP: 4.43 Rotable bonds: 21
    Rule of 5 violations (Lipinski): 2
  • SMILES: O=C(OC(C)(C)C)N[C@H](C(=O)N[C@H](C(=O)N[C@H]([C@H]([C@@H]1C[C@H](N(C1=O)C)COC(=O)C)O)CC1CCCCC1)Cc1c[nH]cn1)Cc1ccccc1
  • InChi: 1S/C37H54N6O8/c1-23(44)50-21-27-19-28(35(48)43(27)5)32(45)29(16-24-12-8-6-9-13-24)40-34(47)31(18-26-20-38-22-39-26)41-33(46)30(17-25-14-10-7-11-15-25)42-36(49)51-37(2,3)4/h7,10-11,14-15,20,22,24,27-32,45H,6,8-9,12-13,16-19,21H2,1-5H3,(H,38,39)(H,40,47)(H,41,46)(H,42,49)/t27-,28-,29-,30-,31-,32-/m0/s1
  • InChiKey: HGHJCVYAXOEPSB-JNRWAQIZSA-N  


Substructure search Similarity search

Network

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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
Schistosoma mansoni cathepsin D (A01 family) 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 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 yoelii hypothetical protein Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin II Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium falciparum plasmepsin IV 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 falciparum plasmepsin I 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
Plasmodium knowlesi plasmepsin IV, putative 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
Neospora caninum Pepsinogen A1, related 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 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
Schistosoma mansoni subfamily A1A unassigned peptidase (A01 family) 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
Theileria parva pepsinogen, 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 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 yoelii plasmepsin 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
Babesia bovis eukaryotic aspartyl protease family 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
Trichomonas vaginalis Clan AA, family A1, cathepsin D-like aspartic peptidase 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 berghei plasmepsin IV Get druggable targets OG5_126885 All targets in OG5_126885
Plasmodium yoelii hypothetical protein 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
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 Esterase, putative 0.0088 0 0.5
Mycobacterium ulcerans lipase LipU 0.0088 0 0.5
Loa Loa (eye worm) hypothetical protein 0.5223 1 1
Mycobacterium tuberculosis Possible esterase LipW 0.0088 0 0.5
Mycobacterium ulcerans carboxylesterase LipQ 0.0088 0 0.5
Brugia malayi aryl-acylamidase 0.0088 0 0.5
Mycobacterium ulcerans lipase LipH 0.0088 0 0.5
Leishmania major ecotin, putative 0.0088 0 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0088 0 0.5
Mycobacterium ulcerans membrane-bound esterase LipM 0.0088 0 0.5
Mycobacterium ulcerans lipase LipI 0.0088 0 0.5
Trypanosoma cruzi Alpha/beta hydrolase domain-containing protein 0.0088 0 0.5
Mycobacterium tuberculosis Probable esterase/lipase LipF 0.0088 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.5223 1 1
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0088 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0088 0 0.5
Mycobacterium ulcerans esterase LipO 0.0088 0 0.5
Mycobacterium tuberculosis Possible lipase LipU 0.0088 0 0.5
Mycobacterium ulcerans acetyl hydrolase MbtJ 0.0088 0 0.5
Trichomonas vaginalis Esterase, putative 0.0088 0 0.5
Mycobacterium tuberculosis Probable esterase LipM 0.0088 0 0.5
Mycobacterium tuberculosis Putative acetyl hydrolase MbtJ 0.0088 0 0.5
Mycobacterium tuberculosis Probable non lipolytic carboxylesterase NlhH 0.0088 0 0.5
Trypanosoma cruzi Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0088 0 0.5
Mycobacterium tuberculosis Probable lipase/esterase LipN 0.0088 0 0.5
Leishmania major hypothetical protein, conserved 0.0088 0 0.5
Mycobacterium tuberculosis Probable esterase LipC 0.0088 0 0.5
Mycobacterium ulcerans hypothetical protein 0.0088 0 0.5
Mycobacterium ulcerans esterase/lipase 0.0088 0 0.5
Onchocerca volvulus 0.0088 0 0.5
Mycobacterium tuberculosis Probable esterase LipO 0.0088 0 0.5
Mycobacterium ulcerans esterase LipW 0.0088 0 0.5
Treponema pallidum N-acetylphosphinothricin-tripetide-deacetylase 0.0088 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9D 0.0088 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.5223 1 1
Mycobacterium leprae Possible lipase LipU 0.0088 0 0.5
Mycobacterium ulcerans lipase/esterase LipN 0.0088 0 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0167 0.0167
Mycobacterium tuberculosis Probable carboxylesterase LipQ 0.0088 0 0.5
Mycobacterium tuberculosis Probable lipase LipH 0.0088 0 0.5
Echinococcus multilocularis hormone sensitive lipase 0.5223 1 0.5
Mycobacterium ulcerans lipase LipU 0.0088 0 0.5
Mycobacterium ulcerans esterase LipC 0.0088 0 0.5
Schistosoma mansoni hormone-sensitive lipase (S09 family) 0.5223 1 1
Trichomonas vaginalis Esterase, putative 0.0088 0 0.5
Toxoplasma gondii alpha/beta hydrolase fold domain-containing protein 0.0088 0 0.5
Schistosoma mansoni cathepsin D (A01 family) 0.0174 0.0167 0.0167
Mycobacterium tuberculosis Probable acetyl-hydrolase/esterase LipR 0.0088 0 0.5
Trypanosoma brucei Isoprenylcysteine alpha-carbonyl methylesterase, putative 0.0088 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 155 nM In vitro renin inhibition was measured at pH 7.4 by using purified human kidney renin assay ChEMBL. 2002469
IC50 (functional) = 155 nM In vitro renin inhibition was measured at pH 7.4 by using purified human kidney renin assay ChEMBL. 2002469
IC50 (functional) = 157 nM In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay ChEMBL. 2002469
IC50 (functional) = 157 nM In vitro renin inhibition was measured at pH 7.4 by using human plasma renin assay ChEMBL. 2002469

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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