Detailed information for compound 285182

Basic information

Technical information
  • TDR Targets ID: 285182
  • Name: N-(2,6-diethylphenyl)-2-methyl-6,11-dihydrobe nzo[c][1]benzoxepine-11-carboxamide
  • MW: 385.498 | Formula: C26H27NO2
  • H donors: 1 H acceptors: 1 LogP: 5.89 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCc1cccc(c1NC(=O)C1c2cc(C)ccc2OCc2c1cccc2)CC
  • InChi: 1S/C26H27NO2/c1-4-18-10-8-11-19(5-2)25(18)27-26(28)24-21-12-7-6-9-20(21)16-29-23-14-13-17(3)15-22(23)24/h6-15,24H,4-5,16H2,1-3H3,(H,27,28)
  • InChiKey: GTWIRNCSQWSZJZ-UHFFFAOYSA-N  

Network

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Synonyms

  • 144169-95-9
  • Dibenz(b,e)oxepin-11-carboxamide, 6,11-dihydro-N-(2,6-diethylphenyl)-2-methyl-
  • N-(2,6-Diethylphenyl)-2-methyl-6,11-dihydro-ibenz(b,e)oxepin-11-carboxamide

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 mansoni 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 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

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
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.102 0.8978 0.5
Echinococcus granulosus thymidylate synthase 0.0441 0.2898 0.2898
Loa Loa (eye worm) hypothetical protein 0.0264 0.1043 0.0293
Echinococcus granulosus dihydrofolate reductase 0.1118 1 1
Echinococcus multilocularis thymidylate synthase 0.0441 0.2898 0.2898
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.1118 1 1
Chlamydia trachomatis dihydrofolate reductase 0.1118 1 0.5
Leishmania major dihydrofolate reductase-thymidylate synthase 0.102 0.8978 0.5
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.1118 1 1
Brugia malayi Dihydrofolate reductase 0.1118 1 1
Echinococcus multilocularis muscleblind protein 0.0296 0.1375 0.1375
Loa Loa (eye worm) hypothetical protein 0.0296 0.1375 0.0653
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.0441 0.2898 0.2545
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.102 0.8978 0.5
Echinococcus multilocularis sterol O acyltransferase 1 0.0264 0.1043 0.1043
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.102 0.8978 0.5
Echinococcus granulosus sterol O acyltransferase 1 0.0264 0.1043 0.1043
Echinococcus granulosus muscleblind protein 0.0296 0.1375 0.1375
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.1118 1 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.102 0.8978 1
Echinococcus multilocularis muscleblind protein 1 0.0296 0.1375 0.1375
Onchocerca volvulus 0.0441 0.2898 0.5
Loa Loa (eye worm) dihydrofolate reductase 0.1118 1 1
Trichomonas vaginalis conserved hypothetical protein 0.021 0.0474 0.5
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.0441 0.2898 0.2898
Brugia malayi Muscleblind-like protein 0.0296 0.1375 0.0946
Schistosoma mansoni sterol O-acyltransferase 1 0.0264 0.1043 0.1043
Brugia malayi thymidylate synthase 0.0441 0.2898 0.2545
Loa Loa (eye worm) thymidylate synthase 0.0441 0.2898 0.2304
Echinococcus multilocularis dihydrofolate reductase 0.1118 1 1
Schistosoma mansoni dihydrofolate reductase 0.1118 1 1
Loa Loa (eye worm) hypothetical protein 0.0296 0.1375 0.0653
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.102 0.8978 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.27 uM In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits ChEMBL. 8145231
IC50 (binding) = 0.27 uM In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits ChEMBL. 8145231
Reduction (functional) = 49 % In vivo hypocholesterolemic activity in golden hamsters, fed with a diet containing 2% cholesterol at a dose of 100 mg/kg ChEMBL. 8145231

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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