Detailed information for compound 26053

Basic information

Technical information
  • TDR Targets ID: 26053
  • Name: 1-[2,6-di(propan-2-yl)phenyl]-3-(4-phenylpipe ridin-1-yl)sulfonylurea
  • MW: 443.602 | Formula: C24H33N3O3S
  • H donors: 2 H acceptors: 3 LogP: 5.45 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: O=C(NS(=O)(=O)N1CCC(CC1)c1ccccc1)Nc1c(cccc1C(C)C)C(C)C
  • InChi: 1S/C24H33N3O3S/c1-17(2)21-11-8-12-22(18(3)4)23(21)25-24(28)26-31(29,30)27-15-13-20(14-16-27)19-9-6-5-7-10-19/h5-12,17-18,20H,13-16H2,1-4H3,(H2,25,26,28)
  • InChiKey: GSFQYAHITOVWRC-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-(2,6-diisopropylphenyl)-3-[(4-phenyl-1-piperidyl)sulfonyl]urea
  • 1-(2,6-diisopropylphenyl)-3-[(4-phenyl-1-piperidinyl)sulfonyl]urea
  • 1-[2,6-di(propan-2-yl)phenyl]-3-(4-phenylpiperidin-1-yl)sulfonyl-urea
  • 1-(2,6-diisopropylphenyl)-3-(4-phenylpiperidino)sulfonyl-urea
  • 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylpiperidin-1-yl)sulfonylurea
  • 3-(2,6-diisopropylphenyl)-1-[(4-phenyl-1-piperidyl)sulfonyl]urea
  • 3-(2,6-diisopropylphenyl)-1-[(4-phenyl-1-piperidinyl)sulfonyl]urea
  • 3-[2,6-di(propan-2-yl)phenyl]-1-(4-phenylpiperidin-1-yl)sulfonyl-urea

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
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 mansoni 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
Loa Loa (eye worm) hypothetical protein 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
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 510 aa 24.1 %
Neospora caninum sterol O-acyltransferase, putative Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 510 aa 21.2 %
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
Loa Loa (eye worm) hypothetical protein 0.0797 0.7984 1
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0797 0.7984 0.7984
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0797 0.7984 1
Echinococcus granulosus FTZ F1 alpha 0.0797 0.7984 0.7984
Loa Loa (eye worm) hypothetical protein 0.0797 0.7984 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0797 0.7984 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0797 0.7984 0.7984
Onchocerca volvulus 0.0797 0.7984 1
Loa Loa (eye worm) steroid hormone receptor 0.0797 0.7984 1
Mycobacterium ulcerans glutamine synthetase 0.0574 0.3241 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0797 0.7984 0.7984
Schistosoma mansoni thyroid hormone receptor 0.0797 0.7984 0.7984
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0797 0.7984 1
Echinococcus multilocularis glutamine synthetase 0.0892 1 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0797 0.7984 0.7984
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0797 0.7984 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0797 0.7984 1
Loa Loa (eye worm) hypothetical protein 0.0797 0.7984 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0797 0.7984 0.7984
Loa Loa (eye worm) hypothetical protein 0.0797 0.7984 1
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0797 0.7984 0.7984
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0797 0.7984 1
Schistosoma mansoni glutamine synthetase 1 2 (glutamate-amonia ligase) (gs) 0.0892 1 1
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0797 0.7984 1
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0797 0.7984 0.7984
Schistosoma mansoni thyroid hormone receptor 0.0797 0.7984 0.7984
Mycobacterium tuberculosis Probable glutamine synthetase GlnA2 (glutamine synthase) (GS-II) 0.0574 0.3241 0.5
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0797 0.7984 0.7984
Loa Loa (eye worm) Gln-2 protein 0.0574 0.3241 0.4059
Brugia malayi ecdysteroid receptor 0.0797 0.7984 1
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0797 0.7984 0.7984
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0797 0.7984 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0797 0.7984 1
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0797 0.7984 0.7984
Brugia malayi Steroid receptor seven-up type 2 0.0797 0.7984 1
Loa Loa (eye worm) hypothetical protein 0.0797 0.7984 1
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0797 0.7984 1
Loa Loa (eye worm) hypothetical protein 0.0797 0.7984 1
Schistosoma mansoni retinoic acid receptor RXR 0.0797 0.7984 0.7984
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0797 0.7984 1
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0797 0.7984 0.7984
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0797 0.7984 1
Trypanosoma brucei glutamine synthetase, putative 0.0892 1 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0797 0.7984 0.7984
Trypanosoma cruzi glutamine synthetase, putative 0.0892 1 0.5
Onchocerca volvulus Protein ultraspiracle homolog 0.0797 0.7984 1
Plasmodium vivax glutamine synthetase, putative 0.0574 0.3241 0.5
Echinococcus granulosus ecdysone induced protein 78C 0.0797 0.7984 0.7984
Mycobacterium leprae PROBABLE GLUTAMINE SYNTHETASE GLNA2 (GLUTAMINE SYNTHASE) (GS-II) 0.0574 0.3241 0.5
Trypanosoma cruzi glutamine synthetase, putative 0.0892 1 0.5
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0797 0.7984 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0797 0.7984 0.7984
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0797 0.7984 0.7984
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0797 0.7984 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0797 0.7984 1
Schistosoma mansoni steroid hormone receptor ad4bp 0.0797 0.7984 0.7984
Schistosoma mansoni nuclear hormone receptor 0.0797 0.7984 0.7984
Mycobacterium ulcerans glutamine synthetase GlnA1 0.0574 0.3241 0.5
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0797 0.7984 1
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0797 0.7984 0.7984
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0797 0.7984 0.7984
Leishmania major glutamine synthetase, putative 0.0892 1 0.5
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0797 0.7984 0.7984
Loa Loa (eye worm) hypothetical protein 0.0797 0.7984 1
Onchocerca volvulus Bile acid receptor homolog 0.0797 0.7984 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0797 0.7984 1
Loa Loa (eye worm) hypothetical protein 0.0797 0.7984 1
Brugia malayi nuclear hormone receptor 0.0797 0.7984 1
Brugia malayi steroid hormone receptor 0.0797 0.7984 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0797 0.7984 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0797 0.7984 0.7984
Toxoplasma gondii glutamine synthetase, type I, putative 0.0574 0.3241 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0797 0.7984 1
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0797 0.7984 0.7984
Brugia malayi Nuclear hormone receptor-like 1 0.0797 0.7984 1
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0797 0.7984 0.7984
Plasmodium falciparum glutamine synthetase, putative 0.0574 0.3241 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0797 0.7984 0.7984
Brugia malayi nuclear receptor NHR-88 0.0797 0.7984 1
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0797 0.7984 1
Schistosoma mansoni coup transcription factor 0.0797 0.7984 0.7984
Schistosoma mansoni RAR-like nuclear receptor 0.0797 0.7984 0.7984
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0797 0.7984 1
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0797 0.7984 0.7984
Brugia malayi photoreceptor-specific nuclear receptor 0.0797 0.7984 1

Activities

Activity type Activity value Assay description Source Reference
Delta TC (functional) = -67 % Acute in vivo activity measured by total plasma cholesterol concentration levels (TC) at 30 mg/kg dose ChEMBL. 8632431
Delta TC (functional) = -17 % Acute in vivo activity of the compound was measured by the total plasma cholesterol concentration levels(TC) at dose 3 mg/kg ChEMBL. 8632431
Delta TC (functional) = -17 % Acute in vivo activity of the compound was measured by the total plasma cholesterol concentration levels(TC) at dose 3 mg/kg ChEMBL. 8632431
IC50 (binding) = 10.4 uM In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver ChEMBL. 8632431
IC50 (binding) = 10.4 uM In vitro inhibitory activity against acyl coenzyme A:cholesterol acyltransferase 1 in microsomes of rat liver ChEMBL. 8632431

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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