Detailed information for compound 58336

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 410.549 | Formula: C25H34N2O3
  • H donors: 2 H acceptors: 1 LogP: 4.97 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(Nc1c(cccc1C(C)C)C(C)C)NCC1(O[C@@H]([C@H](O1)C)C)c1ccccc1
  • InChi: 1S/C25H34N2O3/c1-16(2)21-13-10-14-22(17(3)4)23(21)27-24(28)26-15-25(20-11-8-7-9-12-20)29-18(5)19(6)30-25/h7-14,16-19H,15H2,1-6H3,(H2,26,27,28)/t18-,19-/m1/s1
  • InChiKey: LUBRBIXAPOXZGB-RTBURBONSA-N  

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 No references
Homo sapiens sterol O-acyltransferase 1 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_133487 All targets in OG5_133487
Schistosoma japonicum ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative 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
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
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
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha sterol O-acyltransferase 1 492 aa 413 aa 25.9 %
Dictyostelium discoideum diacylglycerol O-acyltransferase 1 Acyl-CoA:cholesterol acyltransferase   305 aa 278 aa 21.9 %
Neospora caninum sterol O-acyltransferase, putative Acyl-CoA:cholesterol acyltransferase   305 aa 258 aa 20.2 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Echinococcus multilocularis sterol O acyltransferase 1 0.0528 1 1
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0105 0.0376 0.0376
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0105 0.0376 0.0376
Loa Loa (eye worm) hypothetical protein 0.0105 0.0376 0.0376
Loa Loa (eye worm) hypothetical protein 0.0528 1 1
Loa Loa (eye worm) thrombospondin type 1 domain-containing protein 0.0227 0.315 0.315
Brugia malayi Thrombospondin type 1 domain containing protein 0.0227 0.315 1
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0105 0.0376 0.0376
Loa Loa (eye worm) hypothetical protein 0.0105 0.0376 0.0376
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0105 0.0376 0.0376
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0105 0.0376 0.0376
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0105 0.0376 0.0376
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0105 0.0376 0.0376
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0105 0.0376 0.0376
Echinococcus multilocularis ectonucleotide pyrophosphatase:phosphodiesterase 0.0105 0.0376 0.0376
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0105 0.0376 0.0376
Echinococcus granulosus ectonucleotide pyrophosphatase:phosphodiesterase 0.0105 0.0376 0.0376
Onchocerca volvulus 0.0227 0.315 1
Loa Loa (eye worm) hypothetical protein 0.0476 0.8826 0.8826
Schistosoma mansoni sterol O-acyltransferase 1 0.0528 1 1
Loa Loa (eye worm) hypothetical protein 0.0105 0.0376 0.0376
Schistosoma mansoni hypothetical protein 0.0227 0.315 0.2882

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) = 286 Inhibition of microsomal acylcoA: cholesterol acyltransferase in the presence of plasma from rats administered orally with 100 mg/kg of the compound; pmoles [14C]-Cholesteryl oleate formed / mg protein / min incubation ChEMBL. No reference
Activity (binding) = 286 Inhibition of microsomal acylcoA: cholesterol acyltransferase in the presence of plasma from rats administered orally with 100 mg/kg of the compound; pmoles [14C]-Cholesteryl oleate formed / mg protein / min incubation ChEMBL. No reference
IC50 (binding) = 24.2 nM Inhibitory activity against acylcoA: cholesterol acyltransferase (ACAT) in microsomes from cholesterol-fed rabbit thoracic aorta ChEMBL. No reference
IC50 (binding) = 24.2 nM Inhibitory activity against acylcoA: cholesterol acyltransferase (ACAT) in microsomes from cholesterol-fed rabbit thoracic aorta ChEMBL. No reference
IC50 (binding) = 27 nM Inhibitory activity against acylcoA: cholesterol acyltransferase (ACAT) in microsomes from cholesterol-fed rabbit intestinal mucosa ChEMBL. No reference
IC50 (binding) = 27 nM Inhibitory activity against acylcoA: cholesterol acyltransferase (ACAT) in microsomes from cholesterol-fed rabbit intestinal mucosa ChEMBL. No reference
IC50 (binding) = 63 nM Inhibitory activity against acylcoA: cholesterol acyltransferase (ACAT) in microsomes from monkey liver ChEMBL. No reference
IC50 (binding) = 63 nM Inhibitory activity against acylcoA: cholesterol acyltransferase (ACAT) in microsomes from monkey liver ChEMBL. No reference
Plasma lipids (functional) = 18 mg dl-1 Effect of single oral administration of 15 mg/kg of compound on free cholesterol of hypercholesterolemic rats ChEMBL. No reference
Plasma lipids (functional) = 57 mg dl-1 Effect of single oral administration of 15 mg/kg of compound on cholesterol esters of hypercholesterolemic rats ChEMBL. No reference
Plasma lipids (functional) = 76 mg dl-1 Effect of single oral administration of 15 mg/kg of compound on triglycerides of hypercholesterolemic rats ChEMBL. No reference
Plasma lipids (functional) = 77 mg dl-1 Effect of single oral administration of 15 mg/kg of compound on phospholipids of hypercholesterolemic rats ChEMBL. No reference
Ratio (functional) = 0.27 Ratio of effect of single oral administration of 15 mg/kg of compound on liver free cholesterol/cholesterol esters of hypercholesterolemic rats ChEMBL. No reference

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

No literature references available for this target.

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