Detailed information for compound 62302

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 415.652 | Formula: C27H45NO2
  • H donors: 1 H acceptors: 1 LogP: 9.28 Rotable bonds: 19
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCCCC/C=C/CCCCCCCC(=O)Nc1c(C)cccc1OCC
  • InChi: 1S/C27H45NO2/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-23-26(29)28-27-24(3)21-20-22-25(27)30-5-2/h12-13,20-22H,4-11,14-19,23H2,1-3H3,(H,28,29)/b13-12+
  • InChiKey: JHUDGJLJDDGIQV-OUKQBFOZSA-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
Oryctolagus cuniculus Acyl-CoA:cholesterol acyltransferase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative Get druggable targets OG5_133487 All targets in OG5_133487
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133487 All targets in OG5_133487
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133487 All targets in OG5_133487
Echinococcus granulosus sterol O acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Echinococcus multilocularis sterol O acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
Schistosoma mansoni sterol O-acyltransferase 1 Get druggable targets OG5_133487 All targets in OG5_133487
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Neospora caninum sterol O-acyltransferase, putative Acyl-CoA:cholesterol acyltransferase   305 aa 258 aa 20.2 %
Dictyostelium discoideum diacylglycerol O-acyltransferase 1 Acyl-CoA:cholesterol acyltransferase   305 aa 278 aa 21.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Treponema pallidum ATP-dependent RNA helicase 0.0147 0.4373 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0147 0.4373 0.4025
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.014 0.4052 0.3685
Schistosoma mansoni sterol O-acyltransferase 1 0.0264 1 1
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0147 0.4373 1
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0147 0.4373 0.5
Loa Loa (eye worm) integrin alpha pat-2 0.0233 0.8525 0.8298
Trypanosoma cruzi prolyl endopeptidase 0.014 0.4052 0.9267
Loa Loa (eye worm) hypothetical protein 0.0238 0.8762 0.8572
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0056 0 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0147 0.4373 1
Echinococcus multilocularis sterol O acyltransferase 1 0.0264 1 1
Brugia malayi Integrin alpha pat-2 precursor 0.0151 0.459 1
Echinococcus granulosus integrin alpha 3 0.0116 0.2894 0.2455
Leishmania major eukaryotic initiation factor 4a, putative 0.0147 0.4373 1
Schistosoma mansoni integrin alpha 0.0151 0.459 0.4256
Loa Loa (eye worm) hypothetical protein 0.014 0.4052 0.3137
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0147 0.4373 1
Trypanosoma brucei prolyl endopeptidase 0.014 0.4052 0.9267
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0147 0.4373 1
Mycobacterium tuberculosis Probable protease II PtrBa [first part] (oligopeptidase B) 0.0125 0.3346 0.7653
Plasmodium falciparum eukaryotic initiation factor 4A 0.0147 0.4373 0.5
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Echinococcus multilocularis prolyl endopeptidase 0.014 0.4052 0.3685
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0147 0.4373 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0147 0.4373 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0147 0.4373 0.4025
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0147 0.4373 0.4025
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0147 0.4373 0.4025
Loa Loa (eye worm) hypothetical protein 0.0147 0.4373 0.3507
Loa Loa (eye worm) hypothetical protein 0.0114 0.282 0.1716
Plasmodium vivax RNA helicase-1, putative 0.0147 0.4373 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0147 0.4373 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0147 0.4373 1
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0147 0.4373 0.5
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.014 0.4052 0.3685
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0056 0 0.5
Echinococcus multilocularis integrin alpha 3 0.0116 0.2894 0.2455
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0147 0.4373 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.014 0.4052 0.9267
Loa Loa (eye worm) hypothetical protein 0.0119 0.3029 0.1957
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0147 0.4373 0.4025
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0147 0.4373 0.4025
Echinococcus granulosus prolyl endopeptidase 0.014 0.4052 0.3685
Brugia malayi eukaryotic initiation factor 4A 0.0147 0.4373 0.8771
Brugia malayi prolyl oligopeptidase family protein 0.014 0.4052 0.6959
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0147 0.4373 1

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = -45 % Percent change in total cholesterol (TC) in cholic acid (0.3%) -cholesterol (1.5%) -peanut oil(5.5%) -fed rats. ChEMBL. 1578488
IC50 (binding) = 0.015 uM In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits ChEMBL. 1578488
IC50 (binding) = 0.015 uM In vitro inhibition of acyl coenzyme A:cholesterol acyltransferase, in intestinal microsomes isolated from cholesterol-fed rabbits ChEMBL. 1578488

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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