Detailed information for compound 235293

Basic information

Technical information
  • TDR Targets ID: 235293
  • Name: 6-[4-(4-aminophenyl)-6-phenylpyridin-2-yl]oxy -2-methylhexanoic acid
  • MW: 390.475 | Formula: C24H26N2O3
  • H donors: 2 H acceptors: 3 LogP: 4.9 Rotable bonds: 9
    Rule of 5 violations (Lipinski): 1
  • SMILES: Nc1ccc(cc1)c1cc(OCCCCC(C(=O)O)C)nc(c1)c1ccccc1
  • InChi: 1S/C24H26N2O3/c1-17(24(27)28)7-5-6-14-29-23-16-20(18-10-12-21(25)13-11-18)15-22(26-23)19-8-3-2-4-9-19/h2-4,8-13,15-17H,5-7,14,25H2,1H3,(H,27,28)
  • InChiKey: YPQOOYZVTZBYNN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridyl]oxy]-2-methyl-hexanoic acid
  • 6-[[4-(4-aminophenyl)-6-phenyl-2-pyridyl]oxy]-2-methylhexanoic acid
  • 6-[4-(4-aminophenyl)-6-phenyl-pyridin-2-yl]oxy-2-methyl-hexanoic acid

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
Echinococcus granulosus thioredoxin glutathione reductase 0.0061 0.0458 0.141
Leishmania major trypanothione reductase 0.0061 0.0458 0.177
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0105 0.0274
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0146 0.121 0.3144
Schistosoma mansoni dihydrolipoamide dehydrogenase 0.0021 0.0105 0.0121
Loa Loa (eye worm) hypothetical protein 0.008 0.0621 0.0837
Echinococcus granulosus dihydrolipoamide dehydrogenase 0.0021 0.0105 0.0324
Echinococcus multilocularis ryanodine receptor 44f 0.0293 0.2504 0.7703
Treponema pallidum NADH oxidase 0.0021 0.0105 0.5
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0105 0.0274
Plasmodium vivax phospholipase C-like, putative 0.002 0.0097 0.2114
Brugia malayi alpha keto acid dehydrogenase complex, E3 component, lipoamide dehydrogenase 0.0016 0.0056 0.0056
Trypanosoma cruzi trypanothione reductase, putative 0.0021 0.0105 0.0274
Plasmodium vivax dihydrolipoyl dehydrogenase, mitochondrial, putative 0.0021 0.0105 0.2297
Leishmania major 2-oxoglutarate dehydrogenase, e3 component, lipoamidedehydrogenase-like protein 0.0021 0.0105 0.0406
Mycobacterium tuberculosis NADPH-dependent mycothiol reductase Mtr 0.0061 0.0458 1
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0036 0.0232 0.0267
Echinococcus multilocularis 1 phosphatidylinositol 4,5 bisphosphate 0.0048 0.0346 0.1065
Schistosoma mansoni phospholipase C beta 0.0047 0.0335 0.0387
Plasmodium falciparum thioredoxin reductase 0.0021 0.0105 0.2297
Loa Loa (eye worm) hypothetical protein 0.0065 0.049 0.0661
Brugia malayi Cytohesin 3 0.0088 0.0696 0.0696
Echinococcus multilocularis ryanodine receptor 44f 0.0377 0.3251 1
Leishmania major inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.008 0.0621 0.2397
Echinococcus multilocularis mitogen activated protein kinase 11 0.0146 0.121 0.3721
Leishmania major phosphatidylinositol-specific phospholipase-like protein 0.002 0.0097 0.0374
Loa Loa (eye worm) hypothetical protein 0.0849 0.7414 1
Leishmania major acetoin dehydrogenase e3 component-like protein 0.0021 0.0105 0.0406
Loa Loa (eye worm) Plcb4 protein 0.0047 0.0335 0.0452
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0021 0.0105 0.0274
Trypanosoma brucei inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.0083 0.0653 0.1698
Onchocerca volvulus 0.0048 0.0346 0.534
Plasmodium falciparum dihydrolipoyl dehydrogenase, apicoplast 0.0021 0.0105 0.2297
Mycobacterium ulcerans dihydrolipoamide dehydrogenase 0.0021 0.0105 0.5
Chlamydia trachomatis dihydrolipoyl dehydrogenase 0.0021 0.0105 0.5
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0021 0.0105 0.0406
Trichomonas vaginalis mannosyltransferase 1, putative 0.0083 0.0648 1
Brugia malayi Ryanodine Receptor TM 4-6 family protein 0.0528 0.4578 0.4578
Leishmania major dihydrolipoamide dehydrogenase, putative 0.0021 0.0105 0.0406
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0105 0.0274
Echinococcus granulosus ryanodine receptor 44f 0.0293 0.2504 0.7703
Trypanosoma cruzi dihydrolipoyl dehydrogenase, putative 0.0021 0.0105 0.0274
Onchocerca volvulus 0.0065 0.049 0.7561
Trichomonas vaginalis glutathione reductase, putative 0.0021 0.0105 0.1624
Leishmania major phospholipase c-like protein 0.0021 0.0108 0.0416
Plasmodium vivax dihydrolipoyl dehydrogenase, apicoplast, putative 0.0021 0.0105 0.2297
Plasmodium falciparum dihydrolipoyl dehydrogenase, mitochondrial 0.0021 0.0105 0.2297
Echinococcus granulosus ryanodine receptor 44f 0.0377 0.3251 1
Loa Loa (eye worm) cytohesin 3 0.0088 0.0696 0.0938
Loa Loa (eye worm) MIR domain-containing protein 0.0083 0.0648 0.0874
Echinococcus multilocularis thioredoxin glutathione reductase 0.0061 0.0458 0.141
Brugia malayi Thioredoxin reductase 0.0061 0.0458 0.0458
Trypanosoma brucei trypanothione reductase 0.0061 0.0458 0.1191
Mycobacterium ulcerans dihydrolipoamide dehydrogenase, LpdB 0.0021 0.0105 0.5
Echinococcus multilocularis dihydrolipoamide dehydrogenase 0.0021 0.0105 0.0324
Trypanosoma brucei phosphoinositide-specific phospholipase C 0.0021 0.0108 0.028
Trichomonas vaginalis mercuric reductase, putative 0.0021 0.0105 0.1624
Plasmodium falciparum thioredoxin reductase 0.0061 0.0458 1
Loa Loa (eye worm) ryanodine receptor 0.0142 0.1176 0.1587
Schistosoma mansoni guanyl-nucleotide exchange factor 0.0088 0.0696 0.0802
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0021 0.0105 0.0274
Mycobacterium leprae DIHYDROLIPOAMIDE DEHYDROGENASE LPD (LIPOAMIDE REDUCTASE (NADH)) (LIPOYL DEHYDROGENASE) (DIHYDROLIPOYL DEHYDROGENASE) (DIAPHORASE 0.0021 0.0105 0.5
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0764 0.6667 0.7688
Brugia malayi Variant SH3 domain containing protein 0.0024 0.0131 0.0131
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0105 0.0274
Schistosoma mansoni stromal cell-derived factor 2 precursor-like protein 0.0083 0.0648 0.0747
Loa Loa (eye worm) hypothetical protein 0.008 0.0621 0.0837
Plasmodium vivax glutathione reductase, putative 0.0061 0.0458 1
Leishmania major hypothetical protein, conserved 0.0303 0.259 1
Loa Loa (eye worm) hypothetical protein 0.0839 0.7328 0.9884
Echinococcus granulosus cytohesin 1 0.0088 0.0696 0.214
Loa Loa (eye worm) thioredoxin reductase 0.0061 0.0458 0.0618
Plasmodium falciparum phosphoinositide-specific phospholipase C 0.002 0.0097 0.2114
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0105 0.0274
Trypanosoma cruzi mitogen-activated protein kinase 3, putative 0.0146 0.121 0.3144
Toxoplasma gondii thioredoxin reductase 0.0061 0.0458 1
Brugia malayi dihydrolipoyl dehydrogenase, mitochondrial precursor, putative 0.0021 0.0105 0.0105
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.0021 0.0108 0.0108
Echinococcus multilocularis mitogen activated protein kinase 11 0.0146 0.121 0.3721
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.0105 0.5
Echinococcus granulosus mitogen activated protein kinase 14 0.0146 0.121 0.3721
Trypanosoma cruzi inositol 1,4,5-trisphosphate receptor, putative 0.0445 0.3848 1
Echinococcus multilocularis stromal cell derived factor 2 0.0083 0.0648 0.1994
Trypanosoma cruzi phosphoinositide-specific phospholipase C, putative 0.0021 0.0108 0.028
Schistosoma mansoni ryanodine receptor 1 skeletal muscle 0.0142 0.1176 0.1357
Echinococcus granulosus stromal cell derived factor 2 0.0083 0.0648 0.1994
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.008 0.0621 0.1613
Schistosoma mansoni inositol 145-trisphosphate receptor 0.0991 0.8672 1
Brugia malayi Phosphatidylinositol-specific phospholipase C, X domain containing protein 0.002 0.0097 0.0097
Brugia malayi 1-phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta 4 0.0047 0.0335 0.0335
Loa Loa (eye worm) hypothetical protein 0.002 0.0097 0.0131
Brugia malayi Pyridine nucleotide-disulphide oxidoreductase, dimerisation domain containing protein 0.0016 0.0056 0.0056
Loa Loa (eye worm) hypothetical protein 0.0377 0.3251 0.4385
Plasmodium falciparum glutathione reductase 0.0021 0.0105 0.2297
Trypanosoma cruzi inositol-1,4,5-trisphosphate (IP3) 5-phosphatase, putative 0.008 0.0621 0.1613
Schistosoma mansoni ryanodine receptor related 0.0528 0.4578 0.5279
Loa Loa (eye worm) hypothetical protein 0.0764 0.6667 0.8993
Echinococcus multilocularis cytohesin 1 0.0088 0.0696 0.214
Toxoplasma gondii NADPH-glutathione reductase 0.0021 0.0105 0.2297
Trypanosoma cruzi dihydrolipoamide dehydrogenase, putative 0.0021 0.0105 0.0274
Echinococcus multilocularis mitogen activated protein kinase 14 0.0146 0.121 0.3721
Leishmania major phosphoinositide-specific phospholipase C, putative 0.002 0.0097 0.0374
Loa Loa (eye worm) glutathione reductase 0.0061 0.0458 0.0618
Giardia lamblia NADH oxidase lateral transfer candidate 0.0021 0.0105 1
Trypanosoma brucei dihydrolipoamide dehydrogenase, point mutation 0.0021 0.0105 0.0274
Loa Loa (eye worm) hypothetical protein 0.008 0.0621 0.0837
Loa Loa (eye worm) hypothetical protein 0.0113 0.0918 0.1238
Schistosoma mansoni phospholipase C-like protein 2 plc-L2 0.0078 0.0604 0.0697
Trypanosoma brucei dihydrolipoyl dehydrogenase 0.0021 0.0105 0.0274
Plasmodium vivax thioredoxin reductase, putative 0.0061 0.0458 1
Mycobacterium ulcerans flavoprotein disulfide reductase 0.0021 0.0105 0.5
Trypanosoma brucei inositol 1,4,5-trisphosphate receptor 0.0445 0.3848 1
Loa Loa (eye worm) CMGC/MAPK/P38 protein kinase 0.0146 0.121 0.1632
Brugia malayi phospholipase C homolog 0.0036 0.0232 0.0232
Toxoplasma gondii pyruvate dehydrogenase complex subunit PDH-E3II 0.0021 0.0105 0.2297
Trypanosoma cruzi trypanothione reductase, putative 0.0061 0.0458 0.1191
Onchocerca volvulus 0.0083 0.0648 1
Brugia malayi MIR domain containing protein 0.0083 0.0648 0.0648
Wolbachia endosymbiont of Brugia malayi dihydrolipoamide dehydrogenase E3 component 0.0021 0.0105 0.5
Brugia malayi P38 map kinase family protein 2 0.0146 0.121 0.121
Loa Loa (eye worm) phosphatidylinositol-specific phospholipase C 0.0021 0.0108 0.0145
Brugia malayi phospholipase C homolog 0.0013 0.0032 0.0032
Loa Loa (eye worm) variant SH3 domain-containing protein 0.0024 0.0131 0.0177
Toxoplasma gondii phosphoinositide phospholipase PIPLC 0.0021 0.0108 0.2349
Echinococcus granulosus mitogen activated protein kinase 11 0.0146 0.121 0.3721
Echinococcus granulosus 1-Phosphatidylinositol-4,5-bisphosphate phosphodiesterase beta-4 0.0048 0.0346 0.1065
Loa Loa (eye worm) hypothetical protein 0.0048 0.0346 0.0467
Trypanosoma brucei mitogen-activated protein kinase 3, putative 0.0146 0.121 0.3144
Entamoeba histolytica MIR domain protein 0.0083 0.0648 1
Echinococcus multilocularis mitogen activated protein kinase 14 0.0146 0.121 0.3721
Onchocerca volvulus 0.0048 0.0346 0.534
Plasmodium falciparum glutathione reductase 0.0061 0.0458 1
Trypanosoma brucei dihydrolipoamide dehydrogenase 0.0021 0.0105 0.0274
Leishmania major mitogen-activated protein kinase 3, putative,map kinase 3, putative 0.0146 0.121 0.4671
Brugia malayi glutathione reductase 0.0061 0.0458 0.0458

Activities

Activity type Activity value Assay description Source Reference
IC50 (binding) = 5 nM Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes. ChEMBL. 1333012
IC50 (binding) = 5 nM Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the guinea pig spleen membranes. ChEMBL. 1333012
IC50 (functional) = 15 nM Inhibition of LTB4-induced elastase release in human polymorphonuclear leukocytes ChEMBL. 1333012
IC50 (functional) = 15 nM Inhibition of LTB4-induced elastase release in human polymorphonuclear leukocytes ChEMBL. 1333012
IC50 (binding) = 30 nM Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes. ChEMBL. 1333012
IC50 (binding) = 30 nM Inhibition of [3H]-LTB4 binding to Leukotriene B4 receptor in the human polymorphonuclear leukocytes. ChEMBL. 1333012

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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