Detailed information for compound 79150

Basic information

Technical information
  • TDR Targets ID: 79150
  • Name: N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylami no]-1-phenylethyl]-3,7-dimethyloct-6-enamide
  • MW: 491.708 | Formula: C31H45N3O2
  • H donors: 3 H acceptors: 2 LogP: 7.25 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 1
  • SMILES: CC(CC(=O)NC(c1ccccc1)CNC(=O)Nc1c(cccc1C(C)C)C(C)C)CCC=C(C)C
  • InChi: 1S/C31H45N3O2/c1-21(2)13-11-14-24(7)19-29(35)33-28(25-15-9-8-10-16-25)20-32-31(36)34-30-26(22(3)4)17-12-18-27(30)23(5)6/h8-10,12-13,15-18,22-24,28H,11,14,19-20H2,1-7H3,(H,33,35)(H2,32,34,36)
  • InChiKey: UDKPHCIJEBYGKN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • N-[2-[(2,6-diisopropylphenyl)carbamoylamino]-1-phenyl-ethyl]-3,7-dimethyl-oct-6-enamide
  • N-[2-[[(2,6-diisopropylanilino)-oxomethyl]amino]-1-phenylethyl]-3,7-dimethyl-6-octenamide
  • N-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]-1-phenyl-ethyl]-3,7-dimethyl-oct-6-enamide
  • N-[2-[[[(2,6-diisopropylphenyl)amino]-oxomethyl]amino]-1-phenylethyl]-3,7-dimethyloct-6-enamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Rattus norvegicus Acyl coenzyme A:cholesterol acyltransferase 1 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 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 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
Neospora caninum sterol O-acyltransferase, putative Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 510 aa 21.2 %
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 510 aa 24.1 %
Dictyostelium discoideum diacylglycerol O-acyltransferase 1 Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 547 aa 22.3 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Brugia malayi Ets-domain containing protein 0.0082 0.1207 0.1863
Loa Loa (eye worm) fli-1 protein 0.0248 0.609 0.8457
Loa Loa (eye worm) hypothetical protein 0.0056 0.0446 0.0487
Echinococcus granulosus geminin 0.0191 0.4421 0.4421
Schistosoma mansoni hypothetical protein 0.0191 0.4421 0.6736
Schistosoma mansoni chromobox protein 0.0079 0.1116 0.1701
Echinococcus granulosus GA binding protein alpha chain 0.0082 0.1207 0.1207
Schistosoma mansoni chromobox protein 0.0079 0.1116 0.1701
Entamoeba histolytica carbonic anhydrase, putative 0.0241 0.5887 1
Brugia malayi chromobox protein homolog 3 0.0044 0.0102 0.0157
Echinococcus granulosus chromobox protein 1 0.0079 0.1116 0.1116
Echinococcus multilocularis chromobox protein 1 0.0079 0.1116 0.1116
Loa Loa (eye worm) hypothetical protein 0.0238 0.5805 0.8054
Schistosoma mansoni gabp alpha 0.0082 0.1207 0.1839
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0261 0.648 0.9007
Schistosoma mansoni carbonic anhydrase 0.0241 0.5887 0.8971
Brugia malayi Ets-domain containing protein 0.0082 0.1207 0.1863
Leishmania major carbonic anhydrase family protein, putative 0.0241 0.5887 0.5
Mycobacterium leprae CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) 0.0241 0.5887 0.5
Schistosoma mansoni ets-related 0.0248 0.609 0.928
Mycobacterium ulcerans carbonic anhydrase 0.0241 0.5887 1
Echinococcus multilocularis GA binding protein alpha chain 0.0082 0.1207 0.1207
Loa Loa (eye worm) hypothetical protein 0.007 0.0859 0.1069
Brugia malayi follicle stimulating hormone receptor 0.0261 0.648 1
Loa Loa (eye worm) hypothetical protein 0.0285 0.7183 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.6563 0.9124
Echinococcus granulosus sterol O acyltransferase 1 0.0264 0.6563 0.6563
Echinococcus multilocularis chromobox protein 1 0.0079 0.1116 0.1116
Echinococcus granulosus chromobox protein 1 0.0079 0.1116 0.1116
Echinococcus multilocularis tumor protein p63 0.0381 1 1
Schistosoma mansoni sterol O-acyltransferase 1 0.0264 0.6563 1
Trichomonas vaginalis chromobox protein, putative 0.0079 0.1116 0.5737
Brugia malayi Heterochromatin protein 1 0.0079 0.1116 0.1722
Trichomonas vaginalis conserved hypothetical protein 0.0104 0.187 1
Schistosoma mansoni cellular tumor antigen P53 0.0056 0.0446 0.068
Loa Loa (eye worm) D-ets-4 DNA binding domain-containing protein 0.0082 0.1207 0.1561
Mycobacterium tuberculosis Beta-carbonic anhydrase CanB 0.0137 0.2826 1
Schistosoma mansoni hypothetical protein 0.0191 0.4421 0.6736
Onchocerca volvulus 0.0056 0.0446 1
Trichomonas vaginalis chromobox protein, putative 0.0047 0.02 0.0556
Loa Loa (eye worm) heterochromatin protein 1 0.0079 0.1116 0.1432
Echinococcus multilocularis sterol O acyltransferase 1 0.0264 0.6563 0.6563
Brugia malayi Fli-1 protein 0.0248 0.609 0.9399
Onchocerca volvulus Heterochromatin protein 1 homolog 0.0047 0.02 0.2851
Trichomonas vaginalis conserved hypothetical protein 0.0104 0.187 1
Trichomonas vaginalis chromobox protein, putative 0.0047 0.02 0.0556
Trichomonas vaginalis chromobox protein, putative 0.0079 0.1116 0.5737
Echinococcus multilocularis geminin 0.0191 0.4421 0.4421

Activities

Activity type Activity value Assay description Source Reference
Change (functional) 0 % Percent change in total cholesterol in cholic acid (0.5%)-cholesterol (1.5%)-peanut oil (5.5%)-fed rats (50 mg/kg was administered as the standard dose); No change ChEMBL. 8021920
clogP = 7.11 Calculated partition coefficient (clogP) ChEMBL. 8021920
IC50 (binding) = 0.4 uM In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]-oleolyl-CoA ChEMBL. 8021920
IC50 (binding) = 0.4 uM In vitro inhibition of rat intestinal acyl coenzyme A:cholesterol acyltransferase using [1-14C]-oleolyl-CoA ChEMBL. 8021920

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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