Detailed information for compound 316259

Basic information

Technical information
  • Name: Unnamed compound
  • MW: 577.661 | Formula: C33H37F2N3O4
  • H donors: 1 H acceptors: 2 LogP: 5.91 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 2
  • SMILES: COC(=O)N(CCC#Cc1ccc(cc1)OCCCCN1CCN(CC1)C(c1ccc(cc1)F)c1ccc(cc1)F)O
  • InChi: 1S/C33H37F2N3O4/c1-41-33(39)38(40)20-3-2-6-26-7-17-31(18-8-26)42-25-5-4-19-36-21-23-37(24-22-36)32(27-9-13-29(34)14-10-27)28-11-15-30(35)16-12-28/h7-18,32,40H,3-5,19-25H2,1H3
  • InChiKey: QNNXKPSMUIHGIZ-UHFFFAOYSA-N  

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 histamine receptor H1 Starlite/ChEMBL References
Homo sapiens arachidonate 5-lipoxygenase Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus granulosus arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus multilocularis arachidonate 5 lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma mansoni lipoxygenase Get druggable targets OG5_127482 All targets in OG5_127482
Schistosoma japonicum ko:K00461 arachidonate 5-lipoxygenase [EC1.13.11.34], putative Get druggable targets OG5_127482 All targets in OG5_127482

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
Loa Loa (eye worm) hypothetical protein 0.0134 0.193 0.193
Mycobacterium tuberculosis Probable protease II PtrBb [second part] (oligopeptidase B) 0.0041 0 0.5
Schistosoma mansoni lipoxygenase 0.0142 0.2106 0.2106
Entamoeba histolytica prolyl oligopeptidase family protein 0.0041 0 0.5
Schistosoma mansoni lipoxygenase 0.01 0.1213 0.1213
Trichomonas vaginalis Clan SC, family S9, acylaminoacyl-peptidase-like serine peptidase 0.0041 0 0.5
Trypanosoma brucei serine peptidase, Clan SC, Family S9B 0.0175 0.2791 1
Schistosoma mansoni subfamily S9B unassigned peptidase (S09 family) 0.0521 1 1
Toxoplasma gondii dipeptidyl peptidase iv (dpp iv) n-terminal region domain-containing protein 0.0175 0.2791 1
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0041 0 0.5
Loa Loa (eye worm) prolyl oligopeptidase 0.0521 1 1
Trypanosoma cruzi dipeptidyl-peptidase 8-like serine peptidase 0.0175 0.2791 1
Brugia malayi hypothetical protein 0.0134 0.193 0.193
Schistosoma mansoni dipeptidyl-peptidase 9 (S09 family) 0.0175 0.2791 0.2791
Giardia lamblia Alanyl dipeptidyl peptidase 0.0041 0 0.5
Mycobacterium ulcerans protease II (oligopeptidase B), PtrB 0.0041 0 0.5
Trichomonas vaginalis conserved hypothetical protein 0.0041 0 0.5
Echinococcus granulosus dipeptidyl aminopeptidaseprotein 0.0521 1 1
Entamoeba histolytica hypothetical protein, conserved 0.0041 0 0.5
Echinococcus multilocularis dipeptidyl aminopeptidaseprotein 0.0521 1 1
Trypanosoma brucei Dipeptidyl-peptidase 8-like, putative 0.0175 0.2791 1
Echinococcus granulosus arachidonate 5 lipoxygenase 0.0142 0.2106 0.2106
Entamoeba histolytica prolyl oligopeptidase family protein 0.0041 0 0.5
Brugia malayi prolyl oligopeptidase family protein 0.0175 0.2791 0.2791
Mycobacterium tuberculosis Probable peptidase 0.0041 0 0.5
Echinococcus granulosus Dipeptidyl peptidase 9 0.0175 0.2791 0.2791
Giardia lamblia Alanyl dipeptidyl peptidase 0.0041 0 0.5
Entamoeba histolytica prolyl oligopeptidase family protein 0.0041 0 0.5
Entamoeba histolytica dipeptidyl-peptidase, putative 0.0041 0 0.5
Trypanosoma cruzi serine peptidase, Clan SC, Family S9B 0.0175 0.2791 1
Onchocerca volvulus Dipeptidyl peptidase family member 1 homolog 0.0521 1 1
Trichomonas vaginalis Clan SC, family S33, methylesterase-like serine peptidase 0.0041 0 0.5
Plasmodium falciparum peptidase, putative 0.0041 0 0.5
Mycobacterium leprae PROBABLE PROTEASE II PTRBB (OLIGOPEPTIDASE B) 0.0041 0 0.5
Echinococcus multilocularis Dipeptidyl peptidase 9 0.0175 0.2791 0.2791
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 0.2106 0.2106
Leishmania major dipeptidyl-peptidase 8-like serine peptidase, putative,serine peptidase, Clan SC, Family S9B 0.0175 0.2791 1
Plasmodium vivax hypothetical protein, conserved 0.0041 0 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 90 nM Inhibitory concentration against 5-lipoxygenase in human whole blood ChEMBL. 15686917
IC50 (functional) = 90 nM Inhibitory concentration against 5-lipoxygenase in human whole blood ChEMBL. 15686917
IC50 (binding) = 170 nM Inhibitory concentration against human 5-lipoxygenase ChEMBL. 15686917
IC50 (binding) = 170 nM Inhibitory concentration against human 5-lipoxygenase ChEMBL. 15686917
Ki (binding) = 5.01 nM Binding affinity for human Histamine H1 receptor in CHO K1 cells ChEMBL. 15686917
Ki (binding) = 5.01 nM Binding affinity for human Histamine H1 receptor in CHO K1 cells ChEMBL. 15686917

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.

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