TDR Targets

Basic information

Technical information

TDR Targets ID: 285183
Name: methyl 11-[[2,6-di(propan-2-yl)phenyl]carbamo yl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carb oxylate
MW: 457.561 | Formula: C29H31NO4
H donors: 1 H acceptors: 2 LogP: 6.04 Rotable bonds: 7
Rule of 5 violations (Lipinski): 1
SMILES: COC(=O)c1ccc2c(c1)C(C(=O)Nc1c(cccc1C(C)C)C(C)C)c1ccccc1CO2
InChi: 1S/C29H31NO4/c1-17(2)21-11-8-12-22(18(3)4)27(21)30-28(31)26-23-10-7-6-9-20(23)16-34-25-14-13-19(15-24(25)26)29(32)33-5/h6-15,17-18,26H,16H2,1-5H3,(H,30,31)
InChiKey: CCKPSQMDQXIBOG-UHFFFAOYSA-N

Network

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Target Layer

Model Organisms

Species	Viewmode
Arabidopsis thaliana
Caenorhabditis elegans
Dictyostelium discoideum
Drosophila melanogaster
Escherichia coli
Homo sapiens
Mus musculus
Oryza sativa
Saccharomyces cerevisiae
Schmidtea mediterranea
Other organisms

TDR Pathogens:

Species	Viewmode
Brugia malayi
Chlamydia trachomatis
Echinococcus granulosus
Entamoeba histolytica
Echinococcus multilocularis
Giardia lamblia
Leishmania major
Loa Loa (eye worm)
Mycobacterium leprae
Mycobacterium tuberculosis
Mycobacterium ulcerans
Onchocerca volvulus
Plasmodium falciparum
Plasmodium vivax
Schistosoma mansoni
Trypanosoma brucei
Trypanosoma cruzi
Toxoplasma gondii
Treponema pallidum
Trichomonas vaginalis
Wolbachia endosymbiont of Brugia malayi

Other Pathogens:

Species	Viewmode
Babesia bovis
Candida albicans
Cryptosporidium hominis
Cryptosporidium parvum
Leishmania braziliensis
Leishmania donovani
Leishmania infantum
Leishmania mexicana
Neospora caninum
Plasmodium berghei
Plasmodium knowlesi
Plasmodium yoelii
Schistosoma japonicum
Trypanosoma brucei gambiense
Trypanosoma congolense
Theileria parva

Compound Layer

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Clustering layers

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Synonyms

methyl 11-[(2,6-diisopropylphenyl)carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylate
11-[(2,6-diisopropylanilino)-oxomethyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid methyl ester
11-[(2,6-diisopropylphenyl)carbamoyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid methyl ester
11-[[(2,6-diisopropylphenyl)amino]-oxomethyl]-6,11-dihydrobenzo[c][1]benzoxepine-2-carboxylic acid methyl ester
144170-16-1
6,11-Dihydro-N-(2,6-diisopropylphenyl)-2-methoxycarbonyl-dibenz(b,e)oxepin-11-carboxamide
Dibenz(b,e)oxepin-2-carboxylic acid, 6,11-dihydro-11-(((2,6-bis(1-methylethyl)phenyl)amino)carbonyl)-, methyl ester

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
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
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
Echinococcus granulosus	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

By sequence similarity to non orthologous known druggable targets

Species	Potential target	Known druggable target	Length	Alignment span	Identity
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 %

Ranking Plot

Putative Targets List

Species	Potential target	Raw	Global	Species
Schistosoma mansoni	FTZ-F1 nuclear receptor-like protein	0.016	0.4214	0.4214
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.016	0.4214	1
Schistosoma mansoni	Tr4/Tr2 (homologue)	0.016	0.4214	0.4214
Brugia malayi	Nuclear hormone receptor family member nhr-1	0.016	0.4214	1
Schistosoma mansoni	nuclear receptor 2DBD-gamma	0.016	0.4214	0.4214
Echinococcus multilocularis	COUP TF:Svp nuclear hormone receptor	0.016	0.4214	0.4214
Loa Loa (eye worm)	hypothetical protein	0.016	0.4214	0.4214
Onchocerca volvulus	Bile acid receptor homolog	0.016	0.4214	0.5
Brugia malayi	Nuclear hormone receptor family member nhr-14	0.016	0.4214	1
Loa Loa (eye worm)	hypothetical protein	0.0238	0.8562	0.8562
Echinococcus multilocularis	FTZ F1 nuclear receptor protein	0.016	0.4214	0.4214
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-49	0.016	0.4214	0.4214
Brugia malayi	nuclear hormone receptor	0.016	0.4214	1
Echinococcus granulosus	COUP TF:Svp nuclear hormone receptor	0.016	0.4214	0.4214
Schistosoma mansoni	retinoid-x-receptor (RXR)	0.016	0.4214	0.4214
Schistosoma mansoni	thyroid hormone receptor	0.016	0.4214	0.4214
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.016	0.4214	0.4214
Echinococcus granulosus	FTZ F1 alpha	0.016	0.4214	0.4214
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-1	0.016	0.4214	0.4214
Schistosoma mansoni	photoreceptor-specific nuclear receptor related	0.016	0.4214	0.4214
Brugia malayi	Nuclear hormone receptor family member nhr-31	0.016	0.4214	1
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.016	0.4214	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.4214	0.4214
Schistosoma mansoni	sterol O-acyltransferase 1	0.0264	1	1
Brugia malayi	Nuclear hormone receptor family member nhr-49	0.016	0.4214	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.4214	0.4214
Brugia malayi	Ligand-binding domain of nuclear hormone receptor family protein	0.016	0.4214	1
Echinococcus granulosus	ecdysone induced protein 78C	0.016	0.4214	0.4214
Echinococcus multilocularis	Nuclear hormone receptor family member nhr 41	0.016	0.4214	0.4214
Brugia malayi	Nuclear hormone receptor family member nhr-41	0.016	0.4214	1
Onchocerca volvulus	Steroid hormone receptor family member cnr14 homolog	0.016	0.4214	0.5
Echinococcus multilocularis	thyroid hormone receptor alpha	0.016	0.4214	0.4214
Loa Loa (eye worm)	hypothetical protein	0.016	0.4214	0.4214
Loa Loa (eye worm)	hypothetical protein	0.016	0.4214	0.4214
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-14	0.016	0.4214	0.4214
Brugia malayi	ecdysteroid receptor	0.016	0.4214	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.4214	0.4214
Brugia malayi	Steroid receptor seven-up type 2	0.016	0.4214	1
Loa Loa (eye worm)	hypothetical protein	0.0264	1	1
Brugia malayi	photoreceptor-specific nuclear receptor	0.016	0.4214	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.016	0.4214	1
Brugia malayi	nuclear receptor NHR-88	0.016	0.4214	1
Loa Loa (eye worm)	steroid hormone receptor	0.016	0.4214	0.4214
Schistosoma mansoni	steroid hormone receptor ad4bp	0.016	0.4214	0.4214
Brugia malayi	Nuclear hormone receptor family member nhr-19	0.016	0.4214	1
Schistosoma mansoni	retinoic acid receptor RXR	0.016	0.4214	0.4214
Loa Loa (eye worm)	nuclear Hormone Receptor family member	0.016	0.4214	0.4214
Echinococcus granulosus	retinoic acid receptor rxr beta a	0.016	0.4214	0.4214
Echinococcus multilocularis	ecdysone induced protein 78C	0.016	0.4214	0.4214
Loa Loa (eye worm)	hypothetical protein	0.016	0.4214	0.4214
Echinococcus granulosus	Nuclear hormone receptor family member nhr 41	0.016	0.4214	0.4214
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-40	0.016	0.4214	0.4214
Brugia malayi	steroid hormone receptor	0.016	0.4214	1
Loa Loa (eye worm)	hypothetical protein	0.016	0.4214	0.4214
Echinococcus multilocularis	hepatocyte nuclear factor 4 alpha	0.016	0.4214	0.4214
Onchocerca volvulus		0.016	0.4214	0.5
Echinococcus multilocularis	FTZ F1 alpha	0.016	0.4214	0.4214
Schistosoma mansoni	coup transcription factor	0.016	0.4214	0.4214
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.016	0.4214	0.4214
Brugia malayi	Nuclear hormone receptor family member nhr-3	0.016	0.4214	1
Brugia malayi	Nuclear hormone receptor family member nhr-25	0.016	0.4214	1
Echinococcus multilocularis	nuclear receptor 2DBD gamma	0.016	0.4214	0.4214
Brugia malayi	Nuclear hormone receptor-like 1	0.016	0.4214	1
Onchocerca volvulus	Protein ultraspiracle homolog	0.016	0.4214	0.5
Echinococcus granulosus	nuclear receptor 2DBD gamma	0.016	0.4214	0.4214
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-41	0.016	0.4214	0.4214
Schistosoma mansoni	RAR-like nuclear receptor	0.016	0.4214	0.4214
Brugia malayi	Nuclear hormone receptor family member nhr-40	0.016	0.4214	1
Echinococcus granulosus	FTZ F1 nuclear receptor protein	0.016	0.4214	0.4214
Echinococcus granulosus	hepatocyte nuclear factor 4 alpha	0.016	0.4214	0.4214
Schistosoma mansoni	nuclear hormone receptor nor-1/nor-2	0.016	0.4214	0.4214
Schistosoma mansoni	nuclear hormone receptor	0.016	0.4214	0.4214
Loa Loa (eye worm)	nuclear hormone receptor family member nhr-31	0.016	0.4214	0.4214
Echinococcus multilocularis	sterol O acyltransferase 1	0.0264	1	1
Schistosoma mansoni	thyroid hormone receptor	0.016	0.4214	0.4214

Activities

Activity type	Activity value	Assay description	Source	Reference
IC50 (binding)	= 0.18 uM	In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits	ChEMBL.	8145231
IC50 (binding)	= 0.18 uM	In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase in liver microsomes isolated from cholesterol-fed rabbits	ChEMBL.	8145231
Reduction (functional)	= 89 %	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

ChEMBL: CHEMBL167198
PubChem: 3072813

Bibliographic References

1 literature reference was collected for this gene.

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Detailed information for compound 285183