Detailed information for compound 68354

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 339.471 | Formula: C22H29NO2
  • H donors: 0 H acceptors: 1 LogP: 4.54 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCN(C(=O)CC(c1ccc(cc1)OC(c1ccccc1)C)C)CC
  • InChi: 1S/C22H29NO2/c1-5-23(6-2)22(24)16-17(3)19-12-14-21(15-13-19)25-18(4)20-10-8-7-9-11-20/h7-15,17-18H,5-6,16H2,1-4H3
  • InChiKey: ZGTJEZOTMJMBSR-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

No synonyms found for this compound

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens leukotriene B4 receptor 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
No druggable targets predicted by sequence similarity
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma brucei oligopeptidase b 0.0878 0.0407 0.0902
Loa Loa (eye worm) hypothetical protein 0.0908 0.0452 0.0347
Trypanosoma brucei prolyl oligopeptidase, putative 0.0878 0.0407 0.0902
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.4561 0.5932 1
Plasmodium vivax beta-ketoacyl-acyl carrier protein synthase III precursor, putative 0.4561 0.5932 1
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.288 0.341 0.3338
Brugia malayi prolyl oligopeptidase family protein 0.1286 0.1019 0.092
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0679 0.0109 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0679 0.0109 0.5
Trypanosoma cruzi oligopeptidase B-like protein, putative 0.0878 0.0407 0.0902
Entamoeba histolytica prolyl oligopeptidase family protein 0.0679 0.0109 0.5
Trypanosoma brucei serine peptidase, clan SC, family S9A-like protein 0.0878 0.0407 0.0902
Mycobacterium ulcerans beta-ketoacyl synthase-like protein 0.4561 0.5932 1
Mycobacterium tuberculosis Probable peptidase 0.0878 0.0407 0.0685
Brugia malayi prolyl oligopeptidase family protein 0.288 0.341 0.3338
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.288 0.341 1
Plasmodium falciparum beta-ketoacyl-ACP synthase III 0.4561 0.5932 1
Echinococcus multilocularis Dipeptidyl peptidase 9 0.288 0.341 0.3338
Loa Loa (eye worm) prolyl oligopeptidase 0.7273 1 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.7273 1 1
Mycobacterium tuberculosis 3-oxoacyl-[acyl-carrier-protein] synthase III FabH (beta-ketoacyl-ACP synthase III) (KAS III) 0.4561 0.5932 1
Trypanosoma cruzi oligopeptidase b 0.0878 0.0407 0.0902
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.2651 0.3067 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.7273 1 1
Giardia lamblia Alanyl dipeptidyl peptidase 0.0679 0.0109 0.5
Trypanosoma brucei prolyl endopeptidase 0.1286 0.1019 0.2758
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.7273 1 1
Loa Loa (eye worm) hypothetical protein 0.1286 0.1019 0.092
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.1286 0.1019 0.092
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0679 0.0109 0.5
Toxoplasma gondii prolyl endopeptidase 0.1286 0.1019 0.3078
Entamoeba histolytica prolyl oligopeptidase family protein 0.0679 0.0109 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.288 0.341 1
Chlamydia trachomatis oxoacyl-ACP synthase III 0.4561 0.5932 0.5
Trypanosoma cruzi oligopeptidase b 0.0878 0.0407 0.0902
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.288 0.341 1
Leishmania major prolyl oligopeptidase, putative,serine peptidase clan SC, family S9A, putative 0.1286 0.1019 0.204
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.288 0.341 1
Echinococcus multilocularis prolyl endopeptidase 0.1286 0.1019 0.092
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.7273 1 1
Trypanosoma cruzi serine peptidase, clan SC, family S9A-like protein, putative 0.0878 0.0407 0.0902
Entamoeba histolytica hypothetical protein, conserved 0.0679 0.0109 0.5
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.288 0.341 1
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0679 0.0109 0.5
Echinococcus granulosus prolyl endopeptidase 0.1286 0.1019 0.092
Giardia lamblia Alanyl dipeptidyl peptidase 0.0679 0.0109 0.5
Wolbachia endosymbiont of Brugia malayi 3-oxoacyl-ACP synthase 0.4561 0.5932 0.5
Brugia malayi hypothetical protein 0.1972 0.2048 0.196
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0878 0.0407 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0679 0.0109 0.5
Mycobacterium ulcerans 3-oxoacyl-ACP synthase 0.4561 0.5932 1
Schistosoma mansoni prolyl oligopeptidase (S09 family) 0.1286 0.1019 0.092
Loa Loa (eye worm) hypothetical protein 0.1972 0.2048 0.196
Trypanosoma cruzi prolyl endopeptidase 0.1286 0.1019 0.2758
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0679 0.0109 0.5
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0878 0.0407 0.0685
Echinococcus granulosus Dipeptidyl peptidase 9 0.288 0.341 0.3338

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 4300 nM In vitro leukotriene B4 receptor binding potency determined by displacement of [3H]- LTB4 from human neutrophils (PMNs) ChEMBL. 9888841
IC50 (binding) = 4300 nM In vitro leukotriene B4 receptor binding potency determined by displacement of [3H]- LTB4 from human neutrophils (PMNs) ChEMBL. 9888841

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

No external resources registered for this compound

Bibliographic References

1 literature reference was collected for this gene.

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