Detailed information for compound 60538

Basic information

Technical information
  • TDR Targets ID: 60538
  • Name: 1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2- yl)propoxy]phenyl]-3-pentylurea
  • MW: 450.576 | Formula: C25H34N6O2
  • H donors: 2 H acceptors: 3 LogP: 4.78 Rotable bonds: 14
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCCCNC(=O)Nc1c(OCCCn2ncc(n2)c2ccccc2)cccc1N(C)C
  • InChi: 1S/C25H34N6O2/c1-4-5-9-16-26-25(32)28-24-22(30(2)3)14-10-15-23(24)33-18-11-17-31-27-19-21(29-31)20-12-7-6-8-13-20/h6-8,10,12-15,19H,4-5,9,11,16-18H2,1-3H3,(H2,26,28,32)
  • InChiKey: IJCSMICAOAEMOB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 1-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-3-pentyl-urea
  • 1-[2-(dimethylamino)-6-[3-(4-phenyl-2-triazolyl)propoxy]phenyl]-3-pentylurea
  • 1-[2-(dimethylamino)-6-[3-(4-phenyl-1,2,3-triazol-2-yl)propoxy]phenyl]-3-pentyl-urea
  • 1-amyl-3-[2-(dimethylamino)-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]urea
  • 3-[2-dimethylamino-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-1-pentylurea
  • 3-[2-dimethylamino-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]-1-pentyl-urea
  • 3-[2-dimethylamino-6-[3-(4-phenyl-2-triazolyl)propoxy]phenyl]-1-pentylurea
  • 1-amyl-3-[2-dimethylamino-6-[3-(4-phenyltriazol-2-yl)propoxy]phenyl]urea
  • 3-[2-dimethylamino-6-[3-(4-phenyl-1,2,3-triazol-2-yl)propoxy]phenyl]-1-pentyl-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
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
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 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-CoA:cholesterol acyltransferase   305 aa 278 aa 21.9 %
Neospora caninum sterol O-acyltransferase, putative Acyl-CoA:cholesterol acyltransferase   305 aa 258 aa 20.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Wolbachia endosymbiont of Brugia malayi dUTPase 0.0337 0.0532 0.5
Entamoeba histolytica hypothetical protein 0.0366 0.0744 0.0793
Plasmodium vivax deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0337 0.0532 0.5
Trypanosoma brucei thymidine kinase 0.0532 0.196 0.5
Giardia lamblia Thymidine kinase 0.0532 0.196 0.4243
Loa Loa (eye worm) dUTP diphosphatase 0.0337 0.0532 0.715
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0702 0.3204 1
Loa Loa (eye worm) deoxynucleoside kinase 0.0366 0.0744 1
Trichomonas vaginalis conserved hypothetical protein 0.0366 0.0744 0.1484
Trichomonas vaginalis thymidine kinase, putative 0.0532 0.196 1
Giardia lamblia Deoxynucleoside kinase 0.0758 0.3611 1
Trichomonas vaginalis conserved hypothetical protein 0.0366 0.0744 0.1484
Trypanosoma cruzi thymidine kinase, putative 0.0532 0.196 0.5
Brugia malayi Deoxynucleoside kinase family protein 0.0366 0.0744 1
Treponema pallidum deoxyuridine 5'-triphosphate nucleotidohydrolase (dut) 0.0337 0.0532 0.5
Entamoeba histolytica hypothetical protein 0.0366 0.0744 0.0793
Entamoeba histolytica hypothetical protein 0.0585 0.235 0.6804
Echinococcus granulosus NADH ubiquinone oxidoreductase 42 kDa subunit 0.0366 0.0744 0.0744
Echinococcus multilocularis thymidine kinase 0.1632 1 1
Echinococcus multilocularis transfer RNA-Ile 0.1632 1 1
Echinococcus granulosus thymidine kinase 0.1632 1 1
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0702 0.3204 1
Echinococcus multilocularis NADH ubiquinone oxidoreductase 42 kDa subunit 0.0366 0.0744 0.0744
Toxoplasma gondii deoxyuridine 5'-triphosphate nucleotidohydrolase, putative 0.0337 0.0532 0.5
Trypanosoma cruzi thymidine kinase, putative 0.0532 0.196 0.5
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0702 0.3204 1
Entamoeba histolytica thymidine kinase, putative 0.0532 0.196 0.5346
Entamoeba histolytica hypothetical protein 0.0585 0.235 0.6804
Entamoeba histolytica hypothetical protein 0.0366 0.0744 0.0793
Trichomonas vaginalis thymidine kinase, putative 0.0532 0.196 1
Plasmodium falciparum deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0337 0.0532 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0366 0.0744 0.1484
Echinococcus granulosus dUTP pyrophosphatase 0.0337 0.0532 0.0532
Entamoeba histolytica deoxyuridine 5-triphosphate nucleotidohydrolase domain containing protein 0.0702 0.3204 1
Entamoeba histolytica hypothetical protein 0.0366 0.0744 0.0793
Echinococcus multilocularis thymidine kinase 0.1632 1 1
Chlamydia trachomatis deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0337 0.0532 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0366 0.0744 0.1484
Leishmania major thymidine kinase, putative 0.0532 0.196 0.5
Trichomonas vaginalis thymidine kinase, putative 0.0532 0.196 1
Schistosoma mansoni deoxyuridine 5'-triphosphate nucleotidohydrolase 0.0337 0.0532 0.0532
Echinococcus multilocularis dUTP pyrophosphatase 0.0337 0.0532 0.0532
Trichomonas vaginalis conserved hypothetical protein 0.0366 0.0744 0.1484
Entamoeba histolytica hypothetical protein 0.0366 0.0744 0.0793
Schistosoma mansoni thymidine kinase 0.1632 1 1
Schistosoma mansoni NADH-ubiquinone oxidoreductase 0.0366 0.0744 0.0744
Entamoeba histolytica hypothetical protein 0.0366 0.0744 0.0793
Echinococcus granulosus Thymidine kinase 2 mitochondrial 0.1632 1 1
Entamoeba histolytica hypothetical protein 0.0366 0.0744 0.0793

Activities

Activity type Activity value Assay description Source Reference
Cholesterol reduction (functional) = -32 % Tested for cholesterol lowering activity in rats after a dose of 10 mg/kg once a day for 5 days ChEMBL. 8496930
IC50 (binding) = 0.032 uM Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes. ChEMBL. 8496930
IC50 (binding) = 0.032 uM Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit intestine microsomes. ChEMBL. 8496930
IC50 (binding) = 0.18 uM Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate. ChEMBL. 8496930
IC50 (binding) = 0.18 uM Tested for inhibition against acyl coenzyme A:cholesterol acyltransferase from rabbit aorta homogenate. 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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