Detailed information for compound 62561

Basic information

Technical information
  • TDR Targets ID: 62561
  • Name: 1-[3,5-dibromo-2-(dimethylamino)-6-[3-[4-(4-m ethoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3- pentylurea
  • MW: 637.406 | Formula: C27H35Br2N5O3
  • H donors: 2 H acceptors: 2 LogP: 5.91 Rotable bonds: 15
    Rule of 5 violations (Lipinski): 2
  • SMILES: CCCCCNC(=O)Nc1c(OCCCn2cnc(c2)c2ccc(cc2)OC)c(Br)cc(c1N(C)C)Br
  • InChi: 1S/C27H35Br2N5O3/c1-5-6-7-13-30-27(35)32-24-25(33(2)3)21(28)16-22(29)26(24)37-15-8-14-34-17-23(31-18-34)19-9-11-20(36-4)12-10-19/h9-12,16-18H,5-8,13-15H2,1-4H3,(H2,30,32,35)
  • InChiKey: NDHLGVPBOLIMQN-UHFFFAOYSA-N  

Network

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Synonyms

  • 1-[3,5-dibromo-2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-3-pentyl-urea
  • 1-[3,5-dibromo-2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)-1-imidazolyl]propoxy]phenyl]-3-pentylurea
  • 1-amyl-3-[3,5-dibromo-2-(dimethylamino)-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]urea
  • 3-[3,5-dibromo-2-dimethylamino-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-1-pentylurea
  • 3-[3,5-dibromo-2-dimethylamino-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]-1-pentyl-urea
  • 3-[3,5-dibromo-2-dimethylamino-6-[3-[4-(4-methoxyphenyl)-1-imidazolyl]propoxy]phenyl]-1-pentylurea
  • 1-amyl-3-[3,5-dibromo-2-dimethylamino-6-[3-[4-(4-methoxyphenyl)imidazol-1-yl]propoxy]phenyl]urea

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Oryctolagus cuniculus Acyl-CoA:cholesterol acyltransferase 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 japonicum ko:K00637 sterol O-acyltransferase [EC2.3.1.26], putative 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 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

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-CoA:cholesterol acyltransferase   305 aa 258 aa 20.2 %
Dictyostelium discoideum diacylglycerol O-acyltransferase 1 Acyl-CoA:cholesterol acyltransferase   305 aa 278 aa 21.9 %

Obtained from network model

Ranking Plot


Putative Targets List


Species Potential target Raw Global Species
Mycobacterium ulcerans FK-506 binding protein, peptidyl-prolyl cis-trans isomerase 0.0268 1 0.5
Schistosoma mansoni immunophilin 0.0268 1 1
Trichomonas vaginalis fk506-binding protein, putative 0.0268 1 0.5
Echinococcus multilocularis sterol O acyltransferase 1 0.0264 0.9596 0.9587
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type , putative 0.0268 1 1
Echinococcus multilocularis fk506 binding protein 0.0268 1 1
Leishmania major peptidylprolyl isomerase-like protein 0.0268 1 1
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0231 0.6428 0.6345
Schistosoma mansoni immunophilin 0.0268 1 1
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0231 0.6428 0.6345
Echinococcus granulosus sterol O acyltransferase 1 0.0264 0.9596 0.9587
Loa Loa (eye worm) FKBP-type peptidyl-prolyl cis-trans isomerase-12 0.0268 1 1
Plasmodium vivax 70 kDa peptidylprolyl isomerase, putative 0.0268 1 1
Giardia lamblia 70 kDa peptidylprolyl isomerase, putative 0.0268 1 0.5
Plasmodium falciparum peptidyl-prolyl cis-trans isomerase FKBP35 0.0268 1 1
Toxoplasma gondii protein phosphatase 2B catalytic subunit, calcineurin family phosphatse superfamily protein 0.0167 0.0229 0.5
Trichomonas vaginalis immunophilin, putative 0.0268 1 0.5
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP1A 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0238 0.7101 0.7101
Echinococcus granulosus peptidyl prolyl cis trans isomerase FKBP4 0.0268 1 1
Loa Loa (eye worm) FKBP5 protein 0.0268 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0268 1 0.5
Trypanosoma brucei FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0268 1 1
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0268 1 1
Brugia malayi FKBP-type peptidyl-prolyl cis-trans isomerase-59, BmFKBP59 0.0268 1 1
Giardia lamblia FKBP-type peptidyl-prolyl cis-trans isomerase 0.0268 1 0.5
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0268 1 1
Schistosoma mansoni sterol O-acyltransferase 1 0.0264 0.9596 0.9587
Loa Loa (eye worm) hypothetical protein 0.0231 0.6428 0.6428
Entamoeba histolytica peptidyl-prolyl cis-trans isomerase, FKBP-type, putative 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0167 0.0229 0.0229
Trypanosoma cruzi peptidyl-prolyl cis-trans isomerase, putative 0.0268 1 1
Trichomonas vaginalis peptidylprolyl isomerase, putative 0.0268 1 0.5
Treponema pallidum peptidyl-prolyl cis-trans isomerase, FKBP-type, 22 kDa (fklB) 0.0268 1 0.5
Schistosoma mansoni immunophilin 0.0231 0.6428 0.6345
Echinococcus multilocularis peptidyl prolyl cis trans isomerase FKBP4 0.0268 1 1
Trypanosoma brucei peptidyl-prolyl cis-trans isomerase, putative 0.0268 1 1
Schistosoma mansoni immunophilin FK506 binding protein FKBP12 0.0268 1 1
Trypanosoma cruzi FK506-binding protein (FKBP)-type peptidyl-prolyl isomerase, putative 0.0268 1 1
Loa Loa (eye worm) hypothetical protein 0.0264 0.9596 0.9596
Leishmania major fk506-binding protein 1-like protein 0.0268 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 1.3 uM Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate. ChEMBL. 8496930
IC50 (binding) = 1.3 uM Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate. ChEMBL. 8496930
IC50 (binding) = 2.4 uM Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes. ChEMBL. 8496930
IC50 (binding) = 2.4 uM Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes. ChEMBL. 8496930

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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