Detailed information for compound 150428

Basic information

Technical information
  • TDR Targets ID: 150428
  • Name: 2-[(4-chlorophenoxy)methyl]-7-methyl-1-(3-pip eridin-3-ylpropyl)benzimidazole
  • MW: 397.941 | Formula: C23H28ClN3O
  • H donors: 1 H acceptors: 1 LogP: 4.9 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: Clc1ccc(cc1)OCc1nc2c(n1CCCC1CCCNC1)c(C)ccc2
  • InChi: 1S/C23H28ClN3O/c1-17-5-2-8-21-23(17)27(14-4-7-18-6-3-13-25-15-18)22(26-21)16-28-20-11-9-19(24)10-12-20/h2,5,8-12,18,25H,3-4,6-7,13-16H2,1H3
  • InChiKey: JYHSAWORPZWUIB-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[(4-chlorophenoxy)methyl]-7-methyl-1-[3-(3-piperidyl)propyl]benzimidazole
  • 2-[(4-chlorophenoxy)methyl]-7-methyl-1-[3-(3-piperidinyl)propyl]benzimidazole

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens neuropeptide Y receptor Y1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
No druggable targets predicted by orthology data
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Brugia malayi follicle stimulating hormone receptor neuropeptide Y receptor Y1 384 aa 345 aa 22.0 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Schistosoma mansoni lipoxygenase 0.0272 0.5789 0.7589
Plasmodium vivax multidomain scavenger receptor, putative 0.0071 0 0.5
Schistosoma mansoni tyrosine kinase 0.0179 0.3108 0.4074
Brugia malayi follicle stimulating hormone receptor 0.0279 0.5983 0.7843
Schistosoma mansoni lipoxygenase 0.0145 0.2146 0.2814
Echinococcus granulosus epidermal growth factor receptor 0.0181 0.3163 0.4145
Echinococcus multilocularis epidermal growth factor receptor 0.0336 0.7629 1
Loa Loa (eye worm) TK/EGFR protein kinase 0.0336 0.7629 1
Schistosoma mansoni tyrosine kinase 0.0181 0.3163 0.4145
Echinococcus multilocularis insulin receptor 0.0107 0.1061 0.139
Echinococcus granulosus insulin receptor 0.0107 0.1061 0.139
Schistosoma mansoni tyrosine kinase 0.0107 0.1061 0.139
Schistosoma mansoni tyrosine kinase 0.0179 0.3108 0.4074
Echinococcus granulosus melanoma receptor tyrosine protein kinase 0.0181 0.3163 0.4145
Echinococcus multilocularis epidermal growth factor receptor 0.0181 0.3163 0.4145
Echinococcus granulosus insulin growth factor 1 receptor beta 0.0107 0.1061 0.139
Brugia malayi Protein kinase domain containing protein 0.0107 0.1061 0.139
Plasmodium falciparum LCCL domain-containing protein 0.0071 0 0.5
Echinococcus multilocularis 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0073 0.0071 0.0093
Leishmania major 3-oxoacyl-(acyl-carrier protein) reductase, putative 0.0073 0.0071 0.5
Echinococcus multilocularis insulin growth factor 1 receptor beta 0.0107 0.1061 0.139
Loa Loa (eye worm) follicle stimulating hormone receptor 0.0279 0.5983 0.7843
Onchocerca volvulus 0.0071 0 0.5
Schistosoma mansoni 3-hydroxyacyl-CoA dehydrogenase 0.0073 0.0071 0.0093
Schistosoma mansoni tyrosine kinase 0.0181 0.3163 0.4145
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0272 0.5789 0.7589
Onchocerca volvulus 0.0071 0 0.5
Mycobacterium ulcerans ATP phosphoribosyltransferase 0.0419 1 1
Loa Loa (eye worm) TK/INSR protein kinase 0.0107 0.1061 0.139
Echinococcus granulosus 3 hydroxyacyl coenzyme A dehydrogenase type 2 0.0073 0.0071 0.0093
Schistosoma mansoni tyrosine kinase 0.0336 0.7629 1
Mycobacterium tuberculosis ATP phosphoribosyltransferase HisG 0.0419 1 1
Brugia malayi Furin-like cysteine rich region family protein 0.0336 0.7629 1
Brugia malayi 3-hydroxyacyl-CoA dehydrogenase type II 0.0073 0.0071 0.0093
Echinococcus multilocularis 0.0104 0.0964 0.1264
Echinococcus granulosus epidermal growth factor receptor 0.0336 0.7629 1
Schistosoma mansoni tyrosine kinase 0.0107 0.1061 0.139
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0272 0.5789 0.7589
Schistosoma mansoni tyrosine kinase 0.0179 0.3108 0.4074

Activities

Activity type Activity value Assay description Source Reference
Ki (binding) = 0.4 uM In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY ChEMBL. 9667962
Ki (binding) = 0.4 uM In vitro binding affinity towards human neuropeptide Y receptor type 1, determined by measuring its ability to displace [125]peptide YY ChEMBL. 9667962

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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