Detailed information for compound 271809

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 429.635 | Formula: C27H43NO3
  • H donors: 2 H acceptors: 1 LogP: 7.27 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccc(c2c1C[C@H](NCCC(C1CCCCC1)C1CCCCC1)[C@H](C2)O)OC
  • InChi: 1S/C27H43NO3/c1-30-26-13-14-27(31-2)23-18-25(29)24(17-22(23)26)28-16-15-21(19-9-5-3-6-10-19)20-11-7-4-8-12-20/h13-14,19-21,24-25,28-29H,3-12,15-18H2,1-2H3/t24-,25-/m0/s1
  • InChiKey: RFLYKADVTWDXOJ-DQEYMECFSA-N  

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

No curated genes were found associated with this compound

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
No druggable targets predicted by sequence similarity

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Schistosoma mansoni cytosol alanyl aminopeptidase (M01 family) 0.0036 0.0332 0.4473
Echinococcus granulosus leucine aminopeptidase protein 0.0241 1 1
Mycobacterium leprae conserved hypothetical protein 0.0169 0.6578 0.5673
Trypanosoma cruzi aminopeptidase, putative 0.0036 0.0332 0.0617
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0036 0.0332 0.5
Mycobacterium ulcerans dipeptidase PepE 0.0073 0.2093 0.1822
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0036 0.0332 0.0332
Leishmania major cytosolic leucyl aminopeptidase,metallo-peptidase, Clan MF, Family M17 0.0143 0.5383 1
Mycobacterium tuberculosis Conserved hypothetical protein 0.0169 0.6578 0.5673
Onchocerca volvulus 0.0073 0.2094 0.4394
Onchocerca volvulus 0.0121 0.434 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0036 0.0332 0.0332
Brugia malayi metallopeptidase family M24 containing protein 0.012 0.4313 0.9937
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0036 0.0332 0.0332
Brugia malayi hypothetical protein 0.0036 0.0332 0.0765
Trypanosoma brucei Aminopeptidase M1, putative 0.0036 0.0332 0.0617
Echinococcus multilocularis xaa pro aminopeptidase 0.012 0.4313 0.4313
Entamoeba histolytica aminopeptidase, putative 0.012 0.4313 0.6373
Loa Loa (eye worm) hypothetical protein 0.0085 0.2668 0.7111
Plasmodium falciparum M17 leucyl aminopeptidase 0.0143 0.5383 1
Echinococcus multilocularis leucine aminopeptidase protein 0.0241 1 1
Mycobacterium ulcerans hypothetical protein 0.0169 0.6578 0.6461
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.0068 0.1852 0.3441
Trypanosoma cruzi aminopeptidase P1, putative 0.012 0.4313 0.8012
Trypanosoma cruzi metallo-peptidase, Clan MG, Family M24, putative 0.012 0.4313 0.8012
Trypanosoma brucei metallo-peptidase, Clan MF, Family M17 0.0143 0.5383 1
Trypanosoma cruzi cytosolic leucyl aminopeptidase, putative 0.0143 0.5383 1
Leishmania major aminopeptidase, putative,metallo-peptidase, Clan MA(E), Family M1 0.0036 0.0332 0.0617
Loa Loa (eye worm) aminopeptidase N 0.0036 0.0332 0.0885
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0036 0.0332 0.0332
Trypanosoma brucei Aminopeptidase M1, putative 0.0036 0.0332 0.0617
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0036 0.0332 0.0332
Plasmodium vivax M17 leucyl aminopeptidase, putative 0.0241 1 1
Mycobacterium ulcerans hypothetical protein 0.0169 0.6578 0.6461
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0036 0.0332 0.0332
Mycobacterium ulcerans leucyl aminopeptidase 0.0241 1 1
Entamoeba histolytica hypothetical protein, conserved 0.012 0.4313 0.6373
Entamoeba histolytica hypothetical protein, conserved 0.0169 0.6578 1
Echinococcus multilocularis aminopeptidase N 0.0121 0.434 0.434
Mycobacterium tuberculosis Probable aminopeptidase PepB 0.0241 1 1
Treponema pallidum aminopeptidase P 0.012 0.4313 0.5
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0036 0.0332 0.0332
Brugia malayi Peptidase family M1 containing protein 0.0121 0.434 1
Mycobacterium ulcerans dipeptidase 0.0073 0.2093 0.1822
Schistosoma mansoni aminopeptidase PILS (M01 family) 0.0036 0.0332 0.4473
Trypanosoma cruzi metallo-peptidase, Clan MF, Family M17, putative 0.0143 0.5383 1
Echinococcus multilocularis puromycin sensitive aminopeptidase 0.0036 0.0332 0.0332
Toxoplasma gondii leucyl aminopeptidase LAP 0.0241 1 1
Loa Loa (eye worm) peptidase family M1 containing protein 0.0098 0.3256 0.8677
Trypanosoma brucei metallo-peptidase, Clan MA(E) Family M1 0.0036 0.0332 0.0617
Mycobacterium ulcerans cytoplasmic peptidase PepQ 0.0073 0.2093 0.1822
Trypanosoma cruzi Aminopeptidase M1, putative 0.0036 0.0332 0.0617
Echinococcus granulosus aminopeptidase N 0.0121 0.434 0.434
Leishmania major aminopeptidase P1, putative,metallo-peptidase, Clan MG, Family M24 0.012 0.4313 0.8012
Mycobacterium ulcerans aminopeptidase 0.0073 0.2093 0.1822
Trypanosoma cruzi metallo-peptidase, clan MA(E), family M1, putative 0.0036 0.0332 0.0617
Echinococcus granulosus puromycin sensitive aminopeptidase 0.0036 0.0332 0.0332
Leishmania major aminopeptidase-like protein,metallo-peptidase, Clan MA(E), Family M1 0.0036 0.0332 0.0617
Trypanosoma brucei Xaa-Pro aminopeptidase, putative 0.012 0.4313 0.8012
Mycobacterium leprae Probable cytosol aminopeptidase PepB 0.0241 1 1
Loa Loa (eye worm) hypothetical protein 0.0108 0.3753 1
Mycobacterium tuberculosis Conserved protein 0.0169 0.6578 0.5673
Wolbachia endosymbiont of Brugia malayi leucyl aminopeptidase 0.0241 1 1
Echinococcus multilocularis Peptidase M1, membrane alanine aminopeptidase, N terminal 0.0036 0.0332 0.0332
Loa Loa (eye worm) hypothetical protein 0.0068 0.1852 0.4936
Trichomonas vaginalis Clan MA, family M1, aminopeptidase N-like metallopeptidase 0.0036 0.0332 0.5
Echinococcus granulosus xaa pro aminopeptidase 0.012 0.4313 0.4313
Brugia malayi Peptidase family M1 containing protein 0.0036 0.0332 0.0765
Schistosoma mansoni aminopeptidase P1 (M24 family) 0.0044 0.0743 1

Activities

Activity type Activity value Assay description Source Reference
Decrease (functional) = 23 % Antihypertensive activity as percent maximum (over 24 hr) decrease in blood pressure at 135 umol/kg,perorally (~40-50 mg/kg) in 5 spontaneously hypertensive rats (SHR) ChEMBL. 2435902
Decrease (functional) = 27 % Antihypertensive activity as percent maximum (0-6 hr) decrease in blood pressure at 135 umol/kg,perorally (~40-50 mg/kg) in 5 spontaneously hypertensive rats (SHR) ChEMBL. 2435902

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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