Detailed information for compound 204691

Basic information

Technical information
  • TDR Targets ID: 204691
  • Name: 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl ]pentyl]-1-heptyl-3-propan-2-ylurea
  • MW: 520.772 | Formula: C31H44N4OS
  • H donors: 2 H acceptors: 2 LogP: 8.3 Rotable bonds: 18
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCCCN(C(=O)NC(C)C)CCCCCSc1nc(c([nH]1)c1ccccc1)c1ccccc1
  • InChi: 1S/C31H44N4OS/c1-4-5-6-7-15-22-35(31(36)32-25(2)3)23-16-10-17-24-37-30-33-28(26-18-11-8-12-19-26)29(34-30)27-20-13-9-14-21-27/h8-9,11-14,18-21,25H,4-7,10,15-17,22-24H2,1-3H3,(H,32,36)(H,33,34)
  • InChiKey: RDHBMHSNHWJBEJ-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-isopropyl-urea
  • 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)thio]pentyl]-1-heptyl-3-isopropylurea
  • 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)sulfanyl]pentyl]-1-heptyl-3-propan-2-yl-urea
  • 1-[5-[(4,5-diphenyl-1H-imidazol-2-yl)thio]pentyl]-1-heptyl-3-isopropyl-urea
  • 1-[5-[[4,5-di(phenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-ylurea
  • 1-[5-[[4,5-di(phenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-isopropyl-urea
  • 1-[5-[[4,5-di(phenyl)-1H-imidazol-2-yl]thio]pentyl]-1-heptyl-3-isopropylurea
  • 1-[5-[[4,5-di(phenyl)-1H-imidazol-2-yl]thio]pentyl]-1-heptyl-3-isopropyl-urea
  • 1-[5-[[4,5-di(phenyl)-1H-imidazol-2-yl]sulfanyl]pentyl]-1-heptyl-3-propan-2-yl-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
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
Schistosoma mansoni 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
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
Loa Loa (eye worm) hypothetical protein 0.0238 0.1056 0.5916
Mycobacterium ulcerans 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase 0.1896 1 1
Loa Loa (eye worm) uridine phosphorylase 0.0092 0.0271 0.0787
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0092 0.0271 0.1241
Mycobacterium tuberculosis Probable purine nucleoside phosphorylase DeoD (inosine phosphorylase) (PNP) 0.0447 0.2181 0.2589
Mycobacterium tuberculosis Probable transcriptional regulatory protein (LuxR-family) 0.0144 0.0548 0.0376
Mycobacterium ulcerans purine nucleoside phosphorylase 0.0447 0.2181 0.1963
Toxoplasma gondii dihydropteroate synthase 0.0436 0.2122 1
Mycobacterium tuberculosis Probable transcriptional regulatory protein 0.0144 0.0548 0.0376
Brugia malayi MTAP 0.0092 0.0271 0.0594
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.0271 0.1241
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0092 0.0271 0.5
Schistosoma mansoni methylthioadenosine phosphorylase 0.0092 0.0271 0.0594
Mycobacterium leprae PROBABLE TRANSCRIPTIONAL REGULATORY PROTEIN 0.0144 0.0548 0.0285
Giardia lamblia Purine nucleoside phosphorylase lateral transfer candidate 0.0447 0.2181 1
Brugia malayi uridine phosphorylase family protein 0.0092 0.0271 0.0594
Mycobacterium tuberculosis Possible transcriptional regulatory protein 0.0144 0.0548 0.0376
Schistosoma mansoni purine nucleoside phosphorylase 0.0447 0.2181 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0447 0.2181 1
Schistosoma mansoni uridine phosphorylase 0.0092 0.0271 0.0594
Echinococcus multilocularis purine nucleoside phosphorylase 0.0447 0.2181 1
Loa Loa (eye worm) S-methyl-5'-thioadenosine phosphorylase MTAP 0.0092 0.0271 0.0787
Mycobacterium tuberculosis Possible two component transcriptional regulatory protein (probably LuxR-family) 0.0144 0.0548 0.0376
Echinococcus granulosus uridine phosphorylase 1 0.0092 0.0271 0.0594
Schistosoma mansoni methylthioadenosine phosphorylase 0.0092 0.0271 0.0594
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0092 0.0271 0.5
Echinococcus granulosus purine nucleoside phosphorylase 0.0447 0.2181 1
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0092 0.0271 0.5
Trichomonas vaginalis chromobox protein, putative 0.007 0.015 0.0688
Echinococcus multilocularis purine nucleoside phosphorylase 0.0447 0.2181 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0092 0.0271 0.1241
Loa Loa (eye worm) hypothetical protein 0.0264 0.1196 0.6824
Trypanosoma brucei uridine phosphorylase 0.0092 0.0271 0.5
Treponema pallidum purine nucleoside phosphorylase (deoD) 0.0092 0.0271 0.5
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0092 0.0271 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0354 0.1682 0.7544
Echinococcus granulosus purine nucleoside phosphorylase 0.0447 0.2181 1
Plasmodium vivax hydroxymethylpterin pyrophosphokinase-dihydropteroate synthetase, putative 0.0436 0.2122 1
Leishmania major methylthioadenosine phosphorylase, putative 0.0092 0.0271 0.5
Mycobacterium tuberculosis Possible nitrate/nitrite response transcriptional regulatory protein NarL 0.0144 0.0548 0.0376
Echinococcus multilocularis methylthioadenosine phosphorylase 0.0092 0.0271 0.0594
Trypanosoma brucei methylthioadenosine phosphorylase, putative 0.0092 0.0271 0.5
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0092 0.0271 0.5
Loa Loa (eye worm) hypothetical protein 0.0354 0.1682 1
Echinococcus granulosus inosine guanosine and xanthosine phosphorylase 0.0354 0.1682 0.7544
Entamoeba histolytica hypothetical protein 0.0092 0.0271 0.5
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0092 0.0271 0.1241
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0092 0.0271 0.5
Mycobacterium ulcerans two component transcriptional regulator 0.0144 0.0548 0.0285
Echinococcus granulosus methylthioadenosine phosphorylase 0.0092 0.0271 0.0594
Echinococcus multilocularis purine nucleoside phosphorylase 0.0447 0.2181 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0447 0.2181 1
Entamoeba histolytica MTA/SAH nucleosidase, putative 0.0092 0.0271 0.5
Schistosoma mansoni sterol O-acyltransferase 1 0.0264 0.1196 0.5148
Entamoeba histolytica purine nucleoside phosphorylase, putative 0.0092 0.0271 0.5
Mycobacterium leprae Probable purine nucleoside phosphorylase DeoD (INOSINE PHOSPHORYLASE) (PNP) 0.0447 0.2181 0.1963
Mycobacterium ulcerans nitrate/nitrite response regulator protein NarL 0.0144 0.0548 0.0285
Echinococcus granulosus sterol O acyltransferase 1 0.0264 0.1196 0.5148
Treponema pallidum uridine phosphorylase (udp) 0.0092 0.0271 0.5
Echinococcus multilocularis sterol O acyltransferase 1 0.0264 0.1196 0.5148
Schistosoma mansoni uridine phosphorylase 0.0092 0.0271 0.0594
Mycobacterium ulcerans two component transcriptional regulatory protein DevR 0.0144 0.0548 0.0285
Brugia malayi purine nucleoside phosphorylase I, inosine and guanosine-specific family protein 0.0447 0.2181 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0447 0.2181 1
Chlamydia trachomatis bifunctional 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase/dihydropteroate synthase 0.0436 0.2122 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0447 0.2181 1
Echinococcus multilocularis purine nucleoside phosphorylase 0.0447 0.2181 1
Schistosoma mansoni methylthioadenosine phosphorylase 0.0092 0.0271 0.0594
Schistosoma mansoni purine nucleoside phosphorylase 0.0447 0.2181 1
Trypanosoma cruzi methylthioadenosine phosphorylase, putative 0.0092 0.0271 0.5
Mycobacterium tuberculosis 2-amino-4-hydroxy-6-hydroxymethyldihydropteridine pyrophosphokinase FolK (7,8-dihydro-6-hydroxymethylpterin-pyrophosphokinase) ( 0.146 0.765 1
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0092 0.0271 0.5
Echinococcus multilocularis purine nucleoside phosphorylase 0.0354 0.1682 0.7544
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0092 0.0271 0.1241
Trypanosoma cruzi nucleoside phosphorylase, putative 0.0092 0.0271 0.5
Echinococcus multilocularis uridine phosphorylase 1 0.0092 0.0271 0.0594
Mycobacterium ulcerans hypothetical protein 0.0144 0.0548 0.0285
Echinococcus granulosus purine nucleoside phosphorylase 0.0447 0.2181 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0447 0.2181 1
Echinococcus granulosus purine nucleoside phosphorylase 0.0447 0.2181 1
Trichomonas vaginalis conserved hypothetical protein 0.0092 0.0271 0.1241
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0092 0.0271 0.1241
Echinococcus granulosus purine nucleoside phosphorylase 0.0447 0.2181 1
Plasmodium falciparum hydroxymethyldihydropterin pyrophosphokinase-dihydropteroate synthase 0.0436 0.2122 1
Trichomonas vaginalis chromobox protein, putative 0.007 0.015 0.0688
Trichomonas vaginalis purine nucleoside phosphorylase I, putative 0.0447 0.2181 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0092 0.0271 0.1241
Mycobacterium tuberculosis Probable transcriptional regulatory protein (probably LuxR/UhpA-family) 0.0144 0.0548 0.0376
Treponema pallidum pfs protein (pfs) 0.0092 0.0271 0.5
Leishmania major nucleoside phosphorylase-like protein 0.0092 0.0271 0.5
Onchocerca volvulus Purine nucleoside phosphorylase homolog 0.0447 0.2181 1
Trichomonas vaginalis purine nucleoside phosphorylase, putative 0.0092 0.0271 0.1241
Mycobacterium ulcerans putative regulatory protein 0.0144 0.0548 0.0285

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 0.02 uM In vitro inhibition of Acyl coenzyme A:cholesterol acyltransferase in rat hepatic microsomes ChEMBL. 7932580
IC50 (binding) = 0.02 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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