Detailed information for compound 163920

Basic information

Technical information
  • TDR Targets ID: 163920
  • Name: 4-furan-3-yl-7-[[2-(4-hydroxyoxan-4-yl)pyridi n-4-yl]methoxy]naphthalene-2-carbonitrile
  • MW: 426.464 | Formula: C26H22N2O4
  • H donors: 1 H acceptors: 3 LogP: 3.32 Rotable bonds: 5
    Rule of 5 violations (Lipinski): 1
  • SMILES: N#Cc1cc2cc(OCc3ccnc(c3)C3(O)CCOCC3)ccc2c(c1)c1cocc1
  • InChi: 1S/C26H22N2O4/c27-15-19-11-21-14-22(1-2-23(21)24(12-19)20-4-8-31-17-20)32-16-18-3-7-28-25(13-18)26(29)5-9-30-10-6-26/h1-4,7-8,11-14,17,29H,5-6,9-10,16H2
  • InChiKey: TZFLBFLRYWTQON-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 4-(3-furyl)-7-[[2-(4-hydroxytetrahydropyran-4-yl)-4-pyridyl]methoxy]naphthalene-2-carbonitrile
  • 4-(3-furyl)-7-[[2-(4-hydroxy-4-tetrahydropyranyl)-4-pyridyl]methoxy]-2-naphthalenecarbonitrile

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
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
Schistosoma japonicum IPR001024,Lipoxygenase, LH2;IPR013819,Lipoxygenase, C-terminal,domain-containing Get druggable targets OG5_127482 All targets in OG5_127482
Echinococcus granulosus 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
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 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
Brugia malayi Cytochrome P450 family protein 0.0027 0.0263 0.0519
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0027 0.0263 0.5
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0027 0.0263 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0036 0.1033 0.1033
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0027 0.0263 0.5
Plasmodium falciparum LCCL domain-containing protein 0.0024 0 0.5
Trypanosoma brucei cytochrome P450, putative 0.0084 0.5067 1
Brugia malayi cytochrome P450 0.0027 0.0263 0.0519
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0027 0.0263 0.5
Loa Loa (eye worm) cytochrome P450 family protein 0.0048 0.2039 0.4024
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0027 0.0263 0.5
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0027 0.0263 0.5
Loa Loa (eye worm) hypothetical protein 0.0031 0.0631 0.1246
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0084 0.5067 1
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0027 0.0263 0.5
Brugia malayi Cytochrome P450 family protein 0.0084 0.5067 1
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0833 0.5
Mycobacterium leprae putative cytochrome p450 0.0027 0.0263 0.5
Schistosoma mansoni cytochrome P450 0.0027 0.0263 0.0263
Mycobacterium leprae Conserved hypothetical protein 0.0027 0.0263 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0036 0.1033 0.2038
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0027 0.0263 0.5
Trypanosoma cruzi cytochrome P450, putative 0.0084 0.5067 1
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0027 0.0263 0.5
Toxoplasma gondii cytochrome p450 superfamily protein 0.0027 0.0263 0.5
Schistosoma mansoni lipoxygenase 0.0142 1 1
Loa Loa (eye worm) cytochrome P450 0.0027 0.0263 0.0519
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0027 0.0263 0.5
Echinococcus granulosus cytochrome P450 2K1 0.0027 0.0263 0.0263
Loa Loa (eye worm) hypothetical protein 0.0057 0.2797 0.552
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0036 0.1033 0.2038
Trypanosoma cruzi cytochrome P450, putative 0.0084 0.5067 1
Echinococcus multilocularis arachidonate 5 lipoxygenase 0.0142 1 1
Onchocerca volvulus 0.0024 0 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.1312 0.1312
Loa Loa (eye worm) cytochrome P450 family protein 0.0084 0.5067 1
Leishmania major cytochrome p450-like protein 0.0084 0.5067 1
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0027 0.0263 0.5
Schistosoma mansoni lipoxygenase 0.01 0.6387 0.6387
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0034 0.0833 0.5
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0027 0.0263 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0027 0.0263 0.5
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0027 0.0263 0.5
Plasmodium vivax multidomain scavenger receptor, putative 0.0024 0 0.5
Echinococcus multilocularis 0.0027 0.0263 0.0263
Brugia malayi Cytochrome P450 family protein 0.0048 0.2039 0.4024
Brugia malayi Cytochrome P450 family protein 0.0084 0.5067 1
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0027 0.0263 0.5
Schistosoma mansoni hypothetical protein 0.0027 0.0263 0.0263
Loa Loa (eye worm) CYP4Cod1 0.0084 0.5067 1
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0027 0.0263 0.5
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0036 0.1033 0.1033
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0027 0.0263 0.5
Schistosoma mansoni voltage-gated potassium channel 0.0039 0.1312 0.1312
Loa Loa (eye worm) cytochrome P450 family protein 0.0084 0.5067 1
Onchocerca volvulus 0.0024 0 0.5
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0027 0.0263 0.5
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0027 0.0263 0.5
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0027 0.0263 0.5

Activities

Activity type Activity value Assay description Source Reference
IC50 (functional) = 5 nM Compound was evaluated for production of leukotriene B4 in Ca+2 -ionophore -activated human polymorphonuclear (HPMN) leukocytes. ChEMBL. 9288168
IC50 (functional) = 5 nM Compound was evaluated for production of leukotriene B4 in Ca+2 -ionophore -activated human polymorphonuclear (HPMN) leukocytes. ChEMBL. 9288168
IC50 (functional) = 250 nM Compound was evaluated for production of leukotriene B4 in human whole blood (HWB) activated with ionophore A-23,187. ChEMBL. 9288168
IC50 (functional) = 250 nM Compound was evaluated for production of leukotriene B4 in human whole blood (HWB) activated with ionophore A-23,187. ChEMBL. 9288168
IC50 (functional) = 350 nM Compound was evaluated for the potency to inhibit oxidation of arachidonic acid by human recombinant 5-Lipoxygenase using a spectrophotometric assay ChEMBL. 9288168
IC50 (functional) = 350 nM Compound was evaluated for the potency to inhibit oxidation of arachidonic acid by human recombinant 5-Lipoxygenase using a spectrophotometric assay ChEMBL. 9288168

Phenotypes

Whole-cell/tissue/organism interactions

Species name Source Reference Is orphan
Homo sapiens ChEMBL23 9288168

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.
 
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External resources for this compound

Bibliographic References

1 literature reference was collected for this gene.

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