Detailed information for compound 278697

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 361.518 | Formula: C22H35NO3
  • H donors: 1 H acceptors: 2 LogP: 6.33 Rotable bonds: 11
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCC(OC(=O)CC(=O)Nc1c(cccc1C(C)C)C(C)C)(C)C
  • InChi: 1S/C22H35NO3/c1-8-9-13-22(6,7)26-20(25)14-19(24)23-21-17(15(2)3)11-10-12-18(21)16(4)5/h10-12,15-16H,8-9,13-14H2,1-7H3,(H,23,24)
  • InChiKey: CMXSJLLPSSSELS-UHFFFAOYSA-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 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
Echinococcus multilocularis sterol O acyltransferase 1 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 granulosus 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
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
Mycobacterium ulcerans UDP-N-acetylmuramate--L-alanine ligase 0.1494 0.4363 0.423
Brugia malayi flavodoxin family protein 0.019 0.023 0.3706
Loa Loa (eye worm) FolC protein 0.0313 0.062 1
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0313 0.062 1
Treponema pallidum UDP-N-acetylmuramate--L-alanine ligase 0.1494 0.4363 0.2365
Mycobacterium tuberculosis Probable folylpolyglutamate synthase protein FolC (folylpoly-gamma-glutamate synthetase) (FPGS) 0.0943 0.2617 0.2129
Schistosoma mansoni folylpolyglutamate synthase 0.0313 0.062 1
Echinococcus multilocularis NADPH dependent diflavin oxidoreductase 1 0.019 0.023 0.3706
Mycobacterium ulcerans UDP-N-acetylmuramyl tripeptide synthase 0.0313 0.062 0.04
Leishmania major folylpolyglutamate synthetase 0.0313 0.062 1
Mycobacterium ulcerans UDP-N-acetylenolpyruvoylglucosamine reductase 0.3273 1 1
Echinococcus granulosus NADPH dependent diflavin oxidoreductase 1 0.019 0.023 0.3706
Chlamydia trachomatis UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminoligase 0.1108 0.3139 0.3139
Plasmodium vivax dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0313 0.062 1
Mycobacterium leprae PROBABLE FOLYLPOLYGLUTAMATE SYNTHASE PROTEIN FOLC (FOLYLPOLY-GAMMA-GLUTAMATE SYNTHETASE) (FPGS) 0.0943 0.2617 0.2129
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate--D-alanyl-D-alanine ligase (murF) 0.1108 0.3139 0.0707
Trypanosoma cruzi folylpolyglutamate synthase, putative 0.0313 0.062 1
Leishmania major NADPH-cytochrome p450 reductase-like protein 0.019 0.023 0.149
Giardia lamblia Nitric oxide synthase, inducible 0.0168 0.0162 0.5
Echinococcus granulosus folylpolyglutamate synthase, mitochondrial 0.0313 0.062 1
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1108 0.3139 0.2685
Mycobacterium tuberculosis Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.1737 0.5132 0.481
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramyl pentapeptide synthase 0.1108 0.3139 0.0707
Echinococcus multilocularis sterol O acyltransferase 1 0.0264 0.0465 0.7498
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramate-alanine ligase 0.1494 0.4363 0.2365
Giardia lamblia Hypothetical protein 0.0168 0.0162 0.5
Loa Loa (eye worm) FAD binding domain-containing protein 0.019 0.023 0.3706
Toxoplasma gondii bifunctional protein FolC subfamily protein 0.0313 0.062 0.5
Brugia malayi FAD binding domain containing protein 0.019 0.023 0.3706
Loa Loa (eye worm) hypothetical protein 0.019 0.023 0.3706
Chlamydia trachomatis UDP-N-acetylmuramoylalanine--D-glutamate ligase 0.268 0.8121 0.8121
Echinococcus multilocularis folylpolyglutamate synthase, mitochondrial 0.0313 0.062 1
Leishmania major p450 reductase, putative 0.019 0.023 0.149
Echinococcus granulosus sterol O acyltransferase 1 0.0264 0.0465 0.7498
Mycobacterium ulcerans folylpolyglutamate synthase protein FolC 0.0943 0.2617 0.2444
Treponema pallidum UDP-N-acetylmuramoylalanine--D-glutamate ligase (murD) 0.268 0.8121 0.7454
Treponema pallidum UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase (murE) 0.1108 0.3139 0.0707
Loa Loa (eye worm) hypothetical protein 0.0238 0.0383 0.6181
Schistosoma mansoni cytochrome P450 reductase 0.019 0.023 0.3706
Mycobacterium tuberculosis Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0386 0.0853 0.0248
Mycobacterium leprae Probable UDP-N-acetylmuramoylalanine-D-glutamate ligase MurD 0.1737 0.5132 0.481
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamate--2,6-diaminopimelate ligase 0.1108 0.3139 0.2978
Brugia malayi FolC bifunctional protein 0.0313 0.062 1
Mycobacterium leprae ProbableUDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1108 0.3139 0.2685
Schistosoma mansoni sterol O-acyltransferase 1 0.0264 0.0465 0.7498
Trichomonas vaginalis dihydrofolate synthase/folylpolyglutamate synthase, putative 0.0313 0.062 1
Trichomonas vaginalis sulfite reductase, putative 0.019 0.023 0.149
Plasmodium falciparum dihydrofolate synthase/folylpolyglutamate synthase 0.0313 0.062 1
Mycobacterium leprae PROBABLE UDP-N-ACETYLENOLPYRUVOYLGLUCOSAMINE REDUCTASE MURB (UDP-N-ACETYLMURAMATE DEHYDROGENASE) 0.3273 1 1
Chlamydia trachomatis UDP-N-acetylmuramoyl-L-alanyl-D-glutamate--2,6-diaminopimelate ligase 0.0943 0.2617 0.2617
Onchocerca volvulus Putative folylpolyglutamate synthase 0.0313 0.062 0.5
Echinococcus granulosus folylpolyglutamate synthase mitochondrial 0.0313 0.062 1
Treponema pallidum UDP-N-acetylenolpyruvoylglucosamine reductase 0.3273 1 1
Trypanosoma cruzi folylpolyglutamate synthetase 0.0313 0.062 1
Echinococcus granulosus NADPH cytochrome P450 reductase 0.019 0.023 0.3706
Trypanosoma brucei folylpolyglutamate synthase, putative 0.0313 0.062 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.0465 0.7498
Chlamydia trachomatis bifunctional UDP-N-acetylmuramate-alanine ligase/D-alanine-D-alanine ligase 0.1494 0.4363 0.4363
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylmuramoylalanine-D-glutamate ligase 0.2049 0.6124 0.475
Mycobacterium leprae Probable UDP-N-acetylmuramate-alanine ligase MurC 0.0386 0.0853 0.0248
Mycobacterium ulcerans UDP-N-acetylmuramoylalanyl-D-glutamyl-2,6-diaminopimelate-D-alanyl-D-alanyl ligase MurF 0.1108 0.3139 0.2978
Plasmodium vivax NADPH-cytochrome p450 reductase, putative 0.019 0.023 0.149
Wolbachia endosymbiont of Brugia malayi UDP-N-acetylenolpyruvoylglucosamine reductase 0.3273 1 1
Mycobacterium ulcerans UDP-N-acetylmuramoyl-L-alanyl-D-glutamate synthetase 0.268 0.8121 0.8076
Echinococcus multilocularis NADPH cytochrome P450 reductase 0.019 0.023 0.3706
Mycobacterium tuberculosis Probable UDP-N-acetylenolpyruvoylglucosamine reductase MurB (UDP-N-acetylmuramate dehydrogenase) 0.3273 1 1

Activities

Activity type Activity value Assay description Source Reference
Change (functional) = -52 % In vivo percent change in the total cholesterol after consumption of a single high fat, high cholesterol meal by rats ChEMBL. No reference
IC50 (binding) = 0.015 uM In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI). ChEMBL. No reference
IC50 (binding) = 0.015 uM In vitro inhibitory activity against Acyl coenzyme A:cholesterol acyltransferase in intestinal microsomes isolated from cholesterol fed rabbits (IAI). 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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