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

Hover on a compound node to display the structore

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

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.

If you have references for this compound, please enter them in a user comment (below) or Contact us.