Detailed information for compound 65048

Basic information

Technical information
  • TDR Targets ID: 65048
  • Name: 1-[2,6-di(propan-2-yl)phenyl]-3-[[1-(2-methox yphenyl)cyclopentyl]methyl]urea
  • MW: 408.576 | Formula: C26H36N2O2
  • H donors: 2 H acceptors: 1 LogP: 6.48 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1ccccc1C1(CCCC1)CNC(=O)Nc1c(cccc1C(C)C)C(C)C
  • InChi: 1S/C26H36N2O2/c1-18(2)20-11-10-12-21(19(3)4)24(20)28-25(29)27-17-26(15-8-9-16-26)22-13-6-7-14-23(22)30-5/h6-7,10-14,18-19H,8-9,15-17H2,1-5H3,(H2,27,28,29)
  • InChiKey: YDKORNUIFCZMAR-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-(2,6-diisopropylphenyl)-3-[[1-(2-methoxyphenyl)cyclopentyl]methyl]urea
  • 3-[2,6-di(propan-2-yl)phenyl]-1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]urea
  • 3-(2,6-diisopropylphenyl)-1-[[1-(2-methoxyphenyl)cyclopentyl]methyl]urea

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 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
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

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 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Trypanosoma brucei 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0119 0.3408 1
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0119 0.3408 1
Entamoeba histolytica phosphoglycerate mutase family protein, putative 0.007 0.1176 0.5
Leishmania major 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0117 0.3316 0.9706
Loa Loa (eye worm) hypothetical protein 0.0117 0.3316 0.3316
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0119 0.3408 1
Onchocerca volvulus 0.0119 0.3408 0.5
Loa Loa (eye worm) hypothetical protein 0.0119 0.3408 0.3408
Schistosoma mansoni sterol O-acyltransferase 1 0.0264 1 1
Giardia lamblia Hypothetical protein 0.007 0.1176 0.5
Echinococcus granulosus 6 phosphofructo 2 kinase:fructose 2 0.0119 0.3408 0.3408
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0117 0.3316 0.9706
Echinococcus multilocularis geminin 0.0164 0.543 0.543
Echinococcus multilocularis 6 phosphofructo 2 kinase:fructose 2 0.0119 0.3408 0.3408
Schistosoma mansoni 6-phosphofructokinase 0.0119 0.3408 0.3408
Mycobacterium ulcerans hypothetical protein 0.007 0.1176 0.5
Trypanosoma cruzi 6-phosphofructo-2-kinase/fructose-2,6-biphosphatase, putative 0.0119 0.3408 1
Mycobacterium ulcerans fructose-2,6-bisphosphatase GpmB 0.007 0.1176 0.5
Loa Loa (eye worm) hypothetical protein 0.0264 1 1
Giardia lamblia Hypothetical protein 0.007 0.1176 0.5
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0045 0 0.5
Trypanosoma brucei 6-phosphofructo-2-kinase 2 0.0117 0.3316 0.9706
Loa Loa (eye worm) hypothetical protein 0.0238 0.8824 0.8824
Trypanosoma cruzi 6-phosphofructo-2-kinase 1 0.0117 0.3316 0.9706
Schistosoma mansoni hypothetical protein 0.0164 0.543 0.543
Echinococcus granulosus geminin 0.0164 0.543 0.543
Schistosoma mansoni hypothetical protein 0.0164 0.543 0.543
Loa Loa (eye worm) hypothetical protein 0.0068 0.1084 0.1084
Echinococcus multilocularis sterol O acyltransferase 1 0.0264 1 1

Activities

Activity type Activity value Assay description Source Reference
Delta TC (functional) = -53 % Percent change in total cholesterol in peanut oil (5.5%)-, cholic acid (0.3%)-, Cholesterol (1.5%)-fed rats after a single dose. ChEMBL. 8201599
IC50 (binding) = 0.023 uM Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits ChEMBL. 8201599
IC50 (binding) = 0.023 uM Tested for in vitro inhibition against Acyl coenzyme A:cholesterol acyltransferase of intestinal microsomes in cholesterol-fed rabbits ChEMBL. 8201599

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.