Detailed information for compound 204566

Basic information

Technical information
  • TDR Targets ID: 204566
  • Name: 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H -imidazol-2-yl)sulfanyl]pentyl]-1-(4-phenylbu tyl)urea
  • MW: 624.786 | Formula: C37H38F2N4OS
  • H donors: 2 H acceptors: 2 LogP: 9.06 Rotable bonds: 17
    Rule of 5 violations (Lipinski): 2
  • SMILES: Fc1ccc(c(c1)F)NC(=O)N(CCCCc1ccccc1)CCCCCSc1nc(c([nH]1)c1ccccc1)c1ccccc1
  • InChi: 1S/C37H38F2N4OS/c38-31-22-23-33(32(39)27-31)40-37(44)43(25-13-11-17-28-15-5-1-6-16-28)24-12-4-14-26-45-36-41-34(29-18-7-2-8-19-29)35(42-36)30-20-9-3-10-21-30/h1-3,5-10,15-16,18-23,27H,4,11-14,17,24-26H2,(H,40,44)(H,41,42)
  • InChiKey: UJJIEULSJIBGTA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 3-(2,4-difluorophenyl)-1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)thio]pentyl]-1-(4-phenylbutyl)urea
  • 3-(2,4-difluorophenyl)-1-[5-[[4,5-di(phenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-(4-phenylbutyl)urea
  • 3-(2,4-difluorophenyl)-1-[5-[[4,5-di(phenyl)-1H-imidazol-2-yl]thio]pentyl]-1-(4-phenylbutyl)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
Schistosoma mansoni 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
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
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 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 %
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha Acyl coenzyme A:cholesterol acyltransferase 1   545 aa 510 aa 24.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.0295 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.021 0.6827 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0026 0 0.5
Echinococcus granulosus dihydrofolate reductase 0.0086 0.2217 0.2511
Brugia malayi dihydrofolate reductase family protein 0.0086 0.2217 0.3248
Echinococcus multilocularis thymidylate synthase 0.021 0.6827 0.773
Treponema pallidum alginate O-acetylation protein (algI) 0.0026 0 0.5
Loa Loa (eye worm) thymidylate synthase 0.021 0.6827 0.773
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.0397 0.045
Loa Loa (eye worm) dihydrofolate reductase 0.0086 0.2217 0.2511
Chlamydia trachomatis dihydrofolate reductase 0.0086 0.2217 0.5
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0026 0 0.5
Echinococcus granulosus thymidylate synthase 0.021 0.6827 0.773
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.0295 1 1
Schistosoma mansoni dihydrofolate reductase 0.0086 0.2217 0.2511
Echinococcus multilocularis dihydrofolate reductase 0.0086 0.2217 0.2511
Mycobacterium tuberculosis Hypothetical protein 0.01 0.2746 0.1148
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.0397 0.045
Schistosoma mansoni sterol O-acyltransferase 1 0.0264 0.8831 1
Entamoeba histolytica membrane-bound O-acyltransferase (MBOAT ) family protein 0.0026 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.01 0.2746 1
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0521 0.059
Brugia malayi Dihydrofolate reductase 0.0086 0.2217 0.3248
Onchocerca volvulus 0.021 0.6827 1
Echinococcus granulosus sterol O acyltransferase 1 0.0264 0.8831 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.0295 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.021 0.6827 0.773
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.0295 1 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.8831 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0308 0.1122
Brugia malayi hypothetical protein 0.01 0.2746 0.4023
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.0295 1 1
Schistosoma mansoni voltage-gated potassium channel 0.004 0.0521 0.059
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.0397 0.0582
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0308 0.1122
Mycobacterium ulcerans thymidylate synthase 0.021 0.6827 1
Entamoeba histolytica hypothetical protein 0.0026 0 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.0397 0.045
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.021 0.6827 1
Echinococcus multilocularis sterol O acyltransferase 1 0.0264 0.8831 1
Loa Loa (eye worm) hypothetical protein 0.0032 0.0218 0.0247
Entamoeba histolytica hypothetical protein, conserved 0.0026 0 0.5
Loa Loa (eye worm) hypothetical protein 0.0238 0.7875 0.8918
Entamoeba histolytica vacuolar protein sorting 26 0.0026 0 0.5
Brugia malayi thymidylate synthase 0.021 0.6827 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.01 0.2746 0.2746

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.05 uM In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes ChEMBL. 7932580
IC50 (binding) = 0.05 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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