Detailed information for compound 204589

Basic information

Technical information
  • TDR Targets ID: 204589
  • Name: 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl ]pentyl]-1-heptyl-3-(2,4,6-trifluorophenyl)th iourea
  • MW: 624.825 | Formula: C34H39F3N4S2
  • H donors: 1 H acceptors: 1 LogP: 10.4 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCN(/C(=N\c1c(F)cc(cc1F)F)/S)CCCCCSc1nc(c([nH]1)c1ccccc1)c1ccccc1
  • InChi: 1S/C34H39F3N4S2/c1-2-3-4-5-13-20-41(34(42)40-32-28(36)23-27(35)24-29(32)37)21-14-8-15-22-43-33-38-30(25-16-9-6-10-17-25)31(39-33)26-18-11-7-12-19-26/h6-7,9-12,16-19,23-24H,2-5,8,13-15,20-22H2,1H3,(H,38,39)(H,40,42)
  • InChiKey: SZUZOAYICCBWHV-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)thio]pentyl]-1-heptyl-3-(2,4,6-trifluorophenyl)thiourea
  • 1-[5-[[4,5-di(phenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-(2,4,6-trifluorophenyl)thiourea
  • 1-[5-[[4,5-di(phenyl)-1H-imidazol-2-yl]thio]pentyl]-1-heptyl-3-(2,4,6-trifluorophenyl)thiourea

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
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
Echinococcus granulosus 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
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
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 %
Dictyostelium discoideum diacylglycerol O-acyltransferase 1 Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 547 aa 22.3 %
Neospora caninum sterol O-acyltransferase, putative Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 510 aa 21.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0461 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0461 1 1
Plasmodium vivax RNA helicase-1, putative 0.0461 1 0.5
Entamoeba histolytica DEAD/DEAH box helicase, putative 0.0461 1 0.5
Toxoplasma gondii eukaryotic initiation factor-4A, putative 0.0461 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0461 1 1
Mycobacterium tuberculosis Probable cold-shock DeaD-box protein A homolog DeaD (ATP-dependent RNA helicase dead homolog) 0.0461 1 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0461 1 0.5
Trypanosoma cruzi Eukaryotic initiation factor 4A-1 0.0461 1 0.5
Echinococcus multilocularis eukaryotic initiation factor 4A 0.0461 1 1
Leishmania major eukaryotic initiation factor 4a, putative 0.0461 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A 0.0461 1 1
Echinococcus multilocularis eukaryotic initiation factor 4A III 0.0461 1 1
Plasmodium falciparum eukaryotic initiation factor 4A 0.0461 1 0.5
Leishmania major eukaryotic initiation factor 4a, putative 0.0461 1 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0461 1 0.5
Giardia lamblia Translation initiation factor eIF-4A, putative 0.0461 1 0.5
Trypanosoma brucei Eukaryotic initiation factor 4A-1 0.0461 1 0.5
Echinococcus granulosus eukaryotic initiation factor 4A III 0.0461 1 1
Onchocerca volvulus Eukaryotic initiation factor 4A homolog 0.0461 1 0.5
Treponema pallidum ATP-dependent RNA helicase 0.0461 1 0.5
Trichomonas vaginalis DEAD box ATP-dependent RNA helicase, putative 0.0461 1 0.5
Schistosoma mansoni DEAD box ATP-dependent RNA helicase 0.0461 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.03 uM In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes ChEMBL. 7932580
IC50 (binding) = 0.03 uM In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes ChEMBL. 7932580

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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