Detailed information for compound 78651

Basic information

Technical information
  • TDR Targets ID: 78651
  • Name: (2E,4E)-5-(4-methoxyphenyl)-N-[(2R)-5-pyridin -3-ylpentan-2-yl]nona-2,4-dienamide
  • MW: 406.56 | Formula: C26H34N2O2
  • H donors: 1 H acceptors: 2 LogP: 6.41 Rotable bonds: 13
    Rule of 5 violations (Lipinski): 1
  • SMILES: CCCC/C(=C\C=C\C(=O)N[C@@H](CCCc1cccnc1)C)/c1ccc(cc1)OC
  • InChi: 1S/C26H34N2O2/c1-4-5-12-23(24-15-17-25(30-3)18-16-24)13-7-14-26(29)28-21(2)9-6-10-22-11-8-19-27-20-22/h7-8,11,13-21H,4-6,9-10,12H2,1-3H3,(H,28,29)/b14-7+,23-13+/t21-/m1/s1
  • InChiKey: BXOSIDBTKAUHJN-CHOYAOEFSA-N  


Substructure search Similarity search

Network

Hover on a compound node to display the structore

Synonyms

  • (2E,4E)-5-(4-methoxyphenyl)-N-[(1R)-1-methyl-4-(3-pyridyl)butyl]nona-2,4-dienamide

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens platelet-activating factor 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
Species Potential target Known druggable target Length Alignment span Identity
Echinococcus granulosus g-protein coupled receptor platelet-activating factor receptor 342 aa 302 aa 22.2 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0388 0.0187 0.0143
Trypanosoma brucei thymidylate kinase, putative 0.0378 0.0175 0.0175
Loa Loa (eye worm) dihydrofolate reductase 0.0697 0.0546 0.0395
Mycobacterium ulcerans thymidylate synthase 0.8474 0.9575 1
Leishmania major thymidylate kinase-like protein 0.0378 0.0175 0.0131
Brugia malayi dihydrofolate reductase family protein 0.0697 0.0546 0.0395
Mycobacterium tuberculosis Probable thymidylate synthase ThyA (ts) (TSASE) 0.8474 0.9575 1
Schistosoma mansoni thymidylate kinase 0.0378 0.0175 0.0183
Mycobacterium ulcerans dihydrofolate reductase DfrA 0.0697 0.0546 0.0395
Onchocerca volvulus 0.8474 0.9575 1
Brugia malayi thymidylate synthase 0.8474 0.9575 1
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase, putative 0.4031 0.4417 0.4392
Brugia malayi Dihydrofolate reductase 0.0697 0.0546 0.0395
Trichomonas vaginalis thymidylate kinase, putative 0.0378 0.0175 0.0298
Mycobacterium leprae DIHYDROFOLATE REDUCTASE DFRA (DHFR) (TETRAHYDROFOLATE DEHYDROGENASE) 0.0697 0.0546 0.0395
Plasmodium falciparum bifunctional dihydrofolate reductase-thymidylate synthase 0.8839 1 1
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYA (TS) (TSASE) 0.8474 0.9575 1
Trypanosoma brucei thymidylate kinase, putative 0.0378 0.0175 0.0175
Mycobacterium ulcerans FAD-dependent thymidylate synthase 0.4846 0.5363 0.5519
Plasmodium vivax bifunctional dihydrofolate reductase-thymidylate synthase, putative 0.8839 1 1
Schistosoma mansoni bifunctional dihydrofolate reductase-thymidylate synthase 0.8474 0.9575 1
Echinococcus multilocularis dihydrofolate reductase 0.0697 0.0546 0.0395
Trypanosoma cruzi thymidylate kinase, putative 0.0378 0.0175 0.0131
Giardia lamblia CDC8 0.0378 0.0175 1
Brugia malayi hypothetical protein 0.4031 0.4417 0.4513
Leishmania major deoxyuridine triphosphatase, putative,dUTP diphosphatase 0.0388 0.0187 0.0143
Mycobacterium leprae PROBABLE THYMIDYLATE SYNTHASE THYX (TS) (TSase) 0.4846 0.5363 0.5519
Mycobacterium tuberculosis Dihydrofolate reductase DfrA (DHFR) (tetrahydrofolate dehydrogenase) 0.0697 0.0546 0.0395
Schistosoma mansoni hypothetical protein 0.0378 0.0175 0.0183
Trichomonas vaginalis conserved hypothetical protein 0.4031 0.4417 1
Schistosoma mansoni thymidylate kinase 0.0378 0.0175 0.0183
Treponema pallidum thymidylate kinase (tmk) 0.0378 0.0175 0.5
Trypanosoma cruzi deoxyuridine triphosphatase, putative 0.0388 0.0187 0.0143
Entamoeba histolytica Thymidylate kinase, putative 0.0378 0.0175 1
Mycobacterium tuberculosis Probable thymidylate synthase ThyX (ts) (TSase) 0.4846 0.5363 0.5519
Trypanosoma brucei thymidine kinase 0.0266 0.0045 0.0045
Echinococcus granulosus thymidylate synthase 0.8474 0.9575 1
Trypanosoma cruzi thymidylate kinase, putative 0.0378 0.0175 0.0131
Trypanosoma brucei dihydrofolate reductase-thymidylate synthase 0.8839 1 1
Trichomonas vaginalis thymidylate kinase, putative 0.0378 0.0175 0.0298
Wolbachia endosymbiont of Brugia malayi thymidylate kinase 0.0378 0.0175 0.5
Trypanosoma brucei deoxyuridine triphosphatase, putative 0.0388 0.0187 0.0187
Schistosoma mansoni dihydrofolate reductase 0.0697 0.0546 0.057
Trypanosoma cruzi dihydrofolate reductase-thymidylate synthase 0.8839 1 1
Chlamydia trachomatis dihydrofolate reductase 0.0697 0.0546 1
Echinococcus granulosus dihydrofolate reductase 0.0697 0.0546 0.0395
Loa Loa (eye worm) thymidylate synthase 0.8474 0.9575 1
Mycobacterium tuberculosis Hypothetical protein 0.4031 0.4417 0.4513
Echinococcus multilocularis thymidylate synthase 0.8474 0.9575 1
Toxoplasma gondii bifunctional dihydrofolate reductase-thymidylate synthase 0.8839 1 1

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 14 nM Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]-PAF as radioligand ChEMBL. 2754709
IC50 (binding) = 14 nM Inhibition of platelet activating factor receptor binding activity in dog platelets using [3H]-PAF as radioligand ChEMBL. 2754709
ID50 (functional) = 0.68 mg kg-1 Ability to prevent PAF-induced bronchoconstriction in guinea pig when administered intravenously ChEMBL. 2754709
ID50 (functional) = 0.68 mg kg-1 Ability to prevent PAF-induced bronchoconstriction in guinea pig when administered intravenously ChEMBL. 2754709
ID50 (functional) = 12 mg kg-1 Inhibition of PAF-induced bronchoconstriction in guinea pig 2 h after p.o. administration. ChEMBL. 2754709
Inhibition (functional) = 69 % Ability to prevent PAF-induced bronchoconstriction in guinea pig 6 h following 50 mg/kg p.o. administration. ChEMBL. 2754709
Inhibition (functional) = 98 % Ability to prevent PAF-induced bronchoconstriction in guinea pig 2 h after administration (50 mg/kg perorally) ChEMBL. 2754709
Inhibition (functional) = 98 % Ability to prevent PAF-induced bronchoconstriction in guinea pig 2 h after administration (50 mg/kg perorally) ChEMBL. 2754709
Inhibition (functional) = 99 % Ability to prevent PAF-induced bronchoconstriction in guinea pig when administered at a dose of 1 mg/kg intravenously ChEMBL. 2754709

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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