Detailed information for compound 44102

Basic information

Technical information
  • TDR Targets ID: 44102
  • Name: 1-[5-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-met hyl-1,3-dioxan-5-yl]pentyl]-3,5-dimethylpyraz ole
  • MW: 484.632 | Formula: C30H36N4O2
  • H donors: 1 H acceptors: 2 LogP: 5.84 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Cc1nn(c(c1)C)CCCCCC1(C)COC(OC1)c1nc(c([nH]1)c1ccccc1)c1ccccc1
  • InChi: 1S/C30H36N4O2/c1-22-19-23(2)34(33-22)18-12-6-11-17-30(3)20-35-29(36-21-30)28-31-26(24-13-7-4-8-14-24)27(32-28)25-15-9-5-10-16-25/h4-5,7-10,13-16,19,29H,6,11-12,17-18,20-21H2,1-3H3,(H,31,32)
  • InChiKey: BOQCJNRJHSITES-UHFFFAOYSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • 1-[5-[2-(4,5-diphenyl-1H-imidazol-2-yl)-5-methyl-1,3-dioxan-5-yl]pentyl]-3,5-dimethyl-pyrazole
  • 2-[5-[5-(3,5-dimethylpyrazol-1-yl)pentyl]-5-methyl-1,3-dioxan-2-yl]-4,5-di(phenyl)-1H-imidazole
  • 2-[5-[5-(3,5-dimethyl-1-pyrazolyl)pentyl]-5-methyl-1,3-dioxan-2-yl]-4,5-di(phenyl)-1H-imidazole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens sterol O-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
Echinococcus granulosus 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
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
Toxoplasma gondii acyl-CoA:cholesterol acyltransferase alpha ACAT1-alpha sterol O-acyltransferase 1 492 aa 413 aa 25.9 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Echinococcus granulosus Protein patched homolog 1 0.0402 0.1941 0.1941
Leishmania major 3-hydroxy-3-methylglutaryl-CoA reductase 0.0977 1 0.5
Echinococcus multilocularis sterol regulatory element binding protein 0.0402 0.1941 0.1941
Giardia lamblia 3-hydroxy-3-methylglutaryl-coenzyme A reductase 0.0458 0.2728 0.5
Echinococcus multilocularis protein dispatched 1 0.0402 0.1941 0.1941
Echinococcus multilocularis Niemann Pick C1 protein 0.0402 0.1941 0.1941
Trypanosoma brucei 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0977 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0977 1 1
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase, putative 0.0977 1 0.5
Loa Loa (eye worm) hypothetical protein 0.0402 0.1941 0.1941
Echinococcus granulosus sterol regulatory element binding protein 0.0402 0.1941 0.1941
Schistosoma mansoni niemann-pick C1 (NPC1) 0.0402 0.1941 0.1941
Echinococcus granulosus hydroxymethylglutaryl coenzyme A reductase 0.0977 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0458 0.2728 1
Schistosoma mansoni patched 1 0.0402 0.1941 0.1941
Loa Loa (eye worm) abnormal chemotaxis protein 14 0.0402 0.1941 0.1941
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0458 0.2728 1
Echinococcus granulosus Niemann Pick C1 protein 0.0402 0.1941 0.1941
Trypanosoma cruzi 3-hydroxy-3-methylglutaryl-CoA reductase 0.0977 1 0.5
Echinococcus multilocularis protein patched 0.0402 0.1941 0.1941
Mycobacterium ulcerans hydroxymethylglutaryl-coenzyme a (HMG-CoA) reductase 0.0977 1 0.5
Schistosoma mansoni hydroxymethylglutaryl-CoA reductase (NADPH) 0.0977 1 1
Trichomonas vaginalis 3-hydroxy-3-methylglutaryl-coenzyme A reductase, putative 0.0458 0.2728 1
Echinococcus multilocularis hydroxymethylglutaryl coenzyme A reductase 0.0977 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 60 nM Inhibitory concentration of the compound was evaluated as concentration required to inhibit 50% of the activity of human Acyl coenzyme A:cholesterol acyltransferase 1 ChEMBL. 8691472
IC50 (binding) = 60 nM Inhibitory concentration of the compound was evaluated as concentration required to inhibit 50% of the activity of human Acyl coenzyme A:cholesterol acyltransferase 1 ChEMBL. 8691472
Plasmaconcentration (functional) = 1325 nM Plasma concentration of the compound was measured for every 90 minutes following 10 mg/kg dose in rat. ChEMBL. 8691472

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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