Detailed information for compound 82117

Basic information

Technical information
  • TDR Targets ID: 82117
  • Name: N-tert-butyl-N'-(3-methoxy-2-methylbenzoyl)-3 ,5-dimethylbenzohydrazide
  • MW: 368.469 | Formula: C22H28N2O3
  • H donors: 1 H acceptors: 2 LogP: 4.6 Rotable bonds: 7
    Rule of 5 violations (Lipinski): 1
  • SMILES: COc1cccc(c1C)C(=O)NN(C(C)(C)C)C(=O)c1cc(C)cc(c1)C
  • InChi: 1S/C22H28N2O3/c1-14-11-15(2)13-17(12-14)21(26)24(22(4,5)6)23-20(25)18-9-8-10-19(27-7)16(18)3/h8-13H,1-7H3,(H,23,25)
  • InChiKey: QCAWEPFNJXQPAN-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • N-tert-butyl-N'-(3-methoxy-2-methyl-benzoyl)-3,5-dimethyl-benzohydrazide
  • N-tert-butyl-N'-[(3-methoxy-2-methylphenyl)-oxomethyl]-3,5-dimethylbenzohydrazide
  • N-tert-butyl-N'-(3-methoxy-2-methyl-phenyl)carbonyl-3,5-dimethyl-benzohydrazide
  • methoxyfenozide
  • 161050-58-4
  • 163442-56-6
  • Methoxyfenozide [ISO:ANSI:BSI]
  • N'-(tert-butyl)-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
  • N-tert-butyl-N'-(3-methoxy-o-toluoyl)-3,5-xylohydrazide
  • 3-Methoxy-2-methylbenzoic acid 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide
  • Benzoic acid, 3-methoxy-2-methyl-, 2-(3,5-dimethylbenzoyl)-2-(1,1-dimethylethyl)hydrazide
  • CHEBI:38449
  • NCGC00163951-01
  • N'-tert-Butyl-N'-(3,5-dimethylbenzoyl)-3-methoxy-2-methylbenzohydrazide
  • nchembio858-comp2

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Choristoneura fumiferana Ecdysone receptor Starlite/ChEMBL References
Spodoptera littoralis Ecdysone receptor Starlite/ChEMBL References
Bombyx mori Ecdysone receptor Starlite/ChEMBL References
Drosophila melanogaster ultraspiracle Starlite/ChEMBL References
Drosophila melanogaster Ecdysone receptor References
Rattus norvegicus Nuclear receptor subfamily 1 group I member 2 Starlite/ChEMBL No references

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Schistosoma japonicum ko:K08524 nuclear receptor, subfamily 2, group B, member 1, putative Get druggable targets OG5_130073 All targets in OG5_130073
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_134445 All targets in OG5_134445
Schistosoma mansoni retinoic acid receptor RXR Get druggable targets OG5_130073 All targets in OG5_130073
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha Get druggable targets OG5_130073 All targets in OG5_130073
Onchocerca volvulus Bile acid receptor homolog Get druggable targets OG5_134445 All targets in OG5_134445
Brugia malayi ecdysteroid receptor Get druggable targets OG5_134445 All targets in OG5_134445
Echinococcus granulosus retinoic acid receptor rxr beta a Get druggable targets OG5_130073 All targets in OG5_130073
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Onchocerca volvulus Nuclear receptor subfamily 1 group I member 2   431 aa 424 aa 24.1 %
Loa Loa (eye worm) hypothetical protein Nuclear receptor subfamily 1 group I member 2   431 aa 400 aa 29.8 %
Onchocerca volvulus C-mannosyltransferase dpy-19 homolog Nuclear receptor subfamily 1 group I member 2   431 aa 397 aa 29.2 %
Onchocerca volvulus Nuclear receptor subfamily 1 group I member 2   431 aa 390 aa 24.6 %
Schistosoma japonicum Probable nuclear hormone receptor HR3, putative Ecdysone receptor   513 aa 416 aa 25.7 %
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 Nuclear receptor subfamily 1 group I member 2   431 aa 440 aa 23.0 %
Onchocerca volvulus Nuclear receptor subfamily 1 group I member 2   431 aa 379 aa 24.5 %
Loa Loa (eye worm) hypothetical protein Nuclear receptor subfamily 1 group I member 2   431 aa 417 aa 24.0 %
Drosophila melanogaster Hepatocyte nuclear factor 4 Ecdysone receptor   513 aa 435 aa 27.4 %
Loa Loa (eye worm) hypothetical protein Nuclear receptor subfamily 1 group I member 2   431 aa 381 aa 26.2 %
Echinococcus multilocularis ecdysone induced protein 78C Nuclear receptor subfamily 1 group I member 2   431 aa 348 aa 28.2 %
Brugia malayi nuclear hormone receptor Nuclear receptor subfamily 1 group I member 2   431 aa 394 aa 26.4 %
Brugia malayi ecdysteroid receptor Nuclear receptor subfamily 1 group I member 2   431 aa 394 aa 26.9 %
Brugia malayi photoreceptor-specific nuclear receptor Nuclear receptor subfamily 1 group I member 2   431 aa 378 aa 25.1 %
Brugia malayi Nuclear hormone receptor E75 Nuclear receptor subfamily 1 group I member 2   431 aa 359 aa 22.0 %
Echinococcus granulosus ecdysone induced protein 78C Nuclear receptor subfamily 1 group I member 2   431 aa 348 aa 28.2 %
Loa Loa (eye worm) hypothetical protein Nuclear receptor subfamily 1 group I member 2   431 aa 378 aa 25.4 %
Schistosoma mansoni retinoic acid receptor RXR Nuclear receptor subfamily 1 group I member 2   431 aa 412 aa 25.5 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.0616 0.5
Loa Loa (eye worm) hypothetical protein 0.0016 0.0093 0.0093
Loa Loa (eye worm) follicle stimulating hormone receptor 0.1016 1 1
Onchocerca volvulus 0.0067 0.0595 0.0685
Brugia malayi hypothetical protein 0.0148 0.1399 0.1399
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0009 0.0016 0.0016
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0142 0.1338 0.4596
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0016 0.0055
Loa Loa (eye worm) hypothetical protein 0.0038 0.0304 0.0304
Loa Loa (eye worm) hypothetical protein 0.0142 0.1338 0.1338
Loa Loa (eye worm) hypothetical protein 0.0075 0.0674 0.0674
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0067 0.0595 0.0685
Leishmania major aldehyde dehydrogenase, mitochondrial precursor 0.0069 0.0616 0.5
Loa Loa (eye worm) nuclear receptor nhr-7B 0.0067 0.0595 0.0595
Echinococcus granulosus aldehyde dehydrogenase mitochondrial 0.0069 0.0616 0.2117
Loa Loa (eye worm) cyclic-nucleotide gated cation channel 0.0009 0.0016 0.0016
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0075 0.0674 0.3111
Schistosoma mansoni voltage-gated potassium channel 0.0009 0.0016 0.0055
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.0616 0.2117
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0142 0.1338 0.1338
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0043 0.036 0.1662
Loa Loa (eye worm) hypothetical protein 0.0067 0.0595 0.0595
Brugia malayi tailless protein 0.0067 0.0595 0.0595
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0142 0.1338 0.4596
Schistosoma mansoni thyroid hormone receptor 0.0142 0.1338 0.4596
Brugia malayi Protein kinase domain containing protein 0.0016 0.0093 0.0093
Onchocerca volvulus Nuclear receptor subfamily 6 group A member 1 homolog 0.0067 0.0595 0.0685
Loa Loa (eye worm) hypothetical protein 0.0067 0.0595 0.0595
Loa Loa (eye worm) hypothetical protein 0.0067 0.0595 0.0595
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0142 0.1338 0.1338
Loa Loa (eye worm) hypothetical protein 0.0013 0.0055 0.0055
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0142 0.1338 0.1338
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0142 0.1338 0.1542
Loa Loa (eye worm) hypothetical protein 0.0075 0.0674 0.0674
Brugia malayi Cyclic-nucleotide gated cation channel 0.0009 0.0016 0.0016
Brugia malayi Immunoglobulin I-set domain containing protein 0.0016 0.0093 0.0093
Brugia malayi nuclear hormone receptor family member nhr-6 0.0067 0.0595 0.0595
Echinococcus multilocularis aldehyde dehydrogenase, mitochondrial 0.0069 0.0616 0.2843
Brugia malayi nuclear hormone receptor family member odr-7 0.0067 0.0595 0.0595
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.0616 0.5
Brugia malayi nuclear receptor NHR-67 0.0067 0.0595 0.0595
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0142 0.1338 0.6172
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription 0.0082 0.0745 0.3434
Echinococcus multilocularis hyperpolarization activated cyclic 0.0009 0.0016 0.0074
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0142 0.1338 0.1338
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0043 0.036 0.036
Echinococcus multilocularis cyclic nucleotide gated cation channel 0.0009 0.0016 0.0074
Brugia malayi Nuclear hormone receptor-like 1 0.0075 0.0674 0.0674
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.0332 1
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0142 0.1338 0.4596
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0142 0.1338 0.1338
Entamoeba histolytica hypothetical protein 0.0082 0.0745 0.5
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0075 0.0674 0.0674
Echinococcus granulosus Nuclear hormone receptor HR96 0.0067 0.0595 0.2043
Onchocerca volvulus 0.0067 0.0595 0.0685
Brugia malayi photoreceptor-specific nuclear receptor 0.0142 0.1338 0.1338
Schistosoma mansoni nuclear receptor 0.0067 0.0595 0.2043
Echinococcus granulosus thyroid hormone receptor alpha 0.0067 0.0595 0.2043
Loa Loa (eye worm) hypothetical protein 0.0067 0.0595 0.0595
Onchocerca volvulus Bile acid receptor homolog 0.0883 0.8681 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0142 0.1338 0.6172
Echinococcus multilocularis Ankyrin 0.0017 0.0095 0.0437
Loa Loa (eye worm) steroid hormone receptor 0.0142 0.1338 0.1338
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.04 0.1373
Brugia malayi ecdysone receptor 0.0067 0.0595 0.0595
Schistosoma mansoni voltage-gated potassium channel 0.0047 0.04 0.1373
Loa Loa (eye worm) hypothetical protein 0.0067 0.0595 0.0595
Schistosoma mansoni jun-related protein 0.0153 0.145 0.4981
Loa Loa (eye worm) nuclear receptor NHR-67 0.0067 0.0595 0.0595
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0142 0.1338 0.1338
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0142 0.1338 0.6172
Onchocerca volvulus Protein ultraspiracle homolog 0.0142 0.1338 0.1542
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0142 0.1338 0.1338
Loa Loa (eye worm) hypothetical protein 0.0142 0.1338 0.1338
Schistosoma mansoni nuclear receptor 0.0067 0.0595 0.2043
Loa Loa (eye worm) hypothetical protein 0.0067 0.0595 0.0595
Mycobacterium tuberculosis Probable aldehyde dehydrogenase 0.0069 0.0616 0.5
Loa Loa (eye worm) DR-78 0.0067 0.0595 0.0595
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0142 0.1338 0.1338
Brugia malayi bZIP transcription factor family protein 0.0189 0.18 0.18
Echinococcus granulosus netrin receptor unc 5 0.0016 0.0093 0.0321
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0067 0.0595 0.2743
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.0067 0.0595 0.2043
Schistosoma mansoni thyroid hormone receptor 0.0142 0.1338 0.4596
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0142 0.1338 0.1338
Loa Loa (eye worm) hypothetical protein 0.0658 0.645 0.645
Onchocerca volvulus 0.0148 0.1399 0.1612
Echinococcus granulosus death domain containing protein 0.0016 0.0093 0.0321
Echinococcus granulosus cyclic nucleotide gated cation channel alpha 3 0.0009 0.0016 0.0055
Brugia malayi Nuclear hormone receptor-like 1 0.0075 0.0674 0.0674
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0142 0.1338 0.1338
Echinococcus granulosus potassium:sodium hyperpolarization activated 0.0009 0.0016 0.0055
Echinococcus multilocularis ankyrin repeat and death domain containing protein 0.0016 0.0093 0.0431
Brugia malayi nuclear hormone receptor 0.0067 0.0595 0.0595
Brugia malayi orphan nuclear receptor NR2E1 0.0067 0.0595 0.0595
Onchocerca volvulus Netrin receptor homolog 0.0016 0.0093 0.0108
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0142 0.1338 0.4596
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0075 0.0674 0.2316
Schistosoma mansoni transcription factor LCR-F1 0.0082 0.0745 0.2557
Brugia malayi nuclear receptor RXR 0.0075 0.0674 0.0674
Brugia malayi Nuclear hormone receptor E75 0.0067 0.0595 0.0595
Echinococcus granulosus Basic leucine zipper bZIP transcription factor 0.0189 0.18 0.6183
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.0067 0.0595 0.0595
Loa Loa (eye worm) hypothetical protein 0.0017 0.0095 0.0095
Loa Loa (eye worm) immunoglobulin I-set domain-containing protein 0.0016 0.0093 0.0093
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0067 0.0595 0.2743
Echinococcus multilocularis nuclear factor of activated T cells 5 0.0084 0.0762 0.3515
Brugia malayi small heat shock protein 0.0658 0.645 0.645
Echinococcus multilocularis FTZ F1 alpha 0.0142 0.1338 0.6172
Schistosoma mansoni hyperpolarization activated cyclic nucleotide-gated potassium channel 0.0009 0.0016 0.0055
Schistosoma mansoni ankyrin 23/unc44 0.0016 0.0093 0.0321
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0142 0.1338 0.4596
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0142 0.1338 0.4596
Echinococcus granulosus hyperpolarization activated cyclic 0.0009 0.0016 0.0055
Brugia malayi hypothetical protein 0.0067 0.0595 0.0595
Echinococcus multilocularis hyperpolarization activated cyclic 0.0009 0.0016 0.0074
Schistosoma mansoni nuclear hormone receptor 0.0142 0.1338 0.4596
Brugia malayi Death domain containing protein 0.0016 0.0093 0.0093
Schistosoma mansoni RAR-like nuclear receptor 0.0142 0.1338 0.4596
Brugia malayi Uncoordinated protein 44 0.0016 0.0093 0.0093
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0142 0.1338 0.1338
Schistosoma mansoni nuclear hormone receptor 0.0067 0.0595 0.2043
Loa Loa (eye worm) hypothetical protein 0.0075 0.0674 0.0674
Echinococcus multilocularis jun protein 0.0189 0.18 0.8303
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0142 0.1338 0.4596
Schistosoma mansoni zinc finger protein 0.0067 0.0595 0.2043
Brugia malayi hypothetical protein 0.0075 0.0674 0.0674
Brugia malayi nuclear hormone receptor 0.0142 0.1338 0.1338
Loa Loa (eye worm) hypothetical protein 0.0142 0.1338 0.1338
Schistosoma mansoni hypothetical protein 0.0016 0.0093 0.0321
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.0067 0.0595 0.2043
Onchocerca volvulus 0.0142 0.1338 0.1542
Loa Loa (eye worm) hypothetical protein 0.0067 0.0595 0.0595
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0142 0.1338 0.1338
Loa Loa (eye worm) hypothetical protein 0.0067 0.0595 0.0595
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0142 0.1338 0.1338
Entamoeba histolytica hypothetical protein 0.0082 0.0745 0.5
Loa Loa (eye worm) hypothetical protein 0.0009 0.0016 0.0016
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0142 0.1338 0.4596
Brugia malayi conserved hypotetical protein 0.0067 0.0595 0.0595
Mycobacterium ulcerans aldehyde dehydrogenase 0.0069 0.0616 0.5
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0142 0.1338 0.1338
Brugia malayi nuclear receptor NHR-88 0.0067 0.0595 0.0595
Echinococcus granulosus nuclear factor of activated T cells 5 0.0084 0.0762 0.2618
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0067 0.0595 0.2043
Echinococcus multilocularis nuclear receptor nhr 48 0.0067 0.0595 0.2743
Loa Loa (eye worm) hypothetical protein 0.0075 0.0674 0.0674
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0013 0.0055 0.0191
Loa Loa (eye worm) hypothetical protein 0.0067 0.0595 0.0595
Loa Loa (eye worm) hypothetical protein 0.0067 0.0595 0.0595
Loa Loa (eye worm) hypothetical protein 0.0075 0.0674 0.0674
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0016 0.0055
Brugia malayi Steroid receptor seven-up type 2 0.0142 0.1338 0.1338
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0043 0.036 0.036
Echinococcus granulosus Ankyrin 0.0017 0.0095 0.0325
Echinococcus multilocularis Nuclear hormone receptor HR96 0.0067 0.0595 0.2743
Schistosoma mansoni retinoic acid receptor RXR 0.0301 0.2912 1
Entamoeba histolytica hypothetical protein 0.0082 0.0745 0.5
Loa Loa (eye worm) hypothetical protein 0.0142 0.1338 0.1338
Schistosoma mansoni nuclear hormone receptor 0.0067 0.0595 0.2043
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.0067 0.0595 0.2743
Brugia malayi hypothetical protein 0.0067 0.0595 0.0595
Echinococcus multilocularis netrin receptor unc 5 0.0016 0.0093 0.0431
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0142 0.1338 0.4596
Brugia malayi ecdysteroid receptor 0.0883 0.8681 0.8681
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0142 0.1338 0.4596
Echinococcus granulosus hyperpolarization activated cyclic 0.0009 0.0016 0.0055
Echinococcus multilocularis Basic leucine zipper (bZIP) transcription factor 0.0189 0.18 0.8303
Echinococcus granulosus Basic leucine zipper bZIP transcription 0.0082 0.0745 0.2557
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0142 0.1338 0.1338
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0142 0.1338 0.1338
Brugia malayi hypothetical protein 0.0075 0.0674 0.0674
Echinococcus multilocularis potassium:sodium hyperpolarization activated 0.0009 0.0016 0.0074
Loa Loa (eye worm) hypothetical protein 0.0142 0.1338 0.1338
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0142 0.1338 0.6172
Schistosoma mansoni hypothetical protein 0.0082 0.0745 0.2557
Brugia malayi Nuclear hormone receptor-like 1 0.0142 0.1338 0.1338
Loa Loa (eye worm) hypothetical protein 0.0142 0.1338 0.1338
Echinococcus multilocularis cyclic nucleotide gated cation channel alpha 3 0.0009 0.0016 0.0074
Brugia malayi steroid hormone receptor 0.0142 0.1338 0.1338
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0142 0.1338 0.1338
Echinococcus granulosus voltage gated potassium channel 0.0013 0.0055 0.0191
Brugia malayi nuclear receptor NHR-88 0.0142 0.1338 0.1338
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.004 0.0332 1
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.0226 0.2168 1
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0142 0.1338 0.4596
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0142 0.1338 0.1338
Toxoplasma gondii aldehyde dehydrogenase 0.0069 0.0616 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0142 0.1338 0.6172
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0075 0.0674 0.2316
Loa Loa (eye worm) nuclear hormone receptor 0.0067 0.0595 0.0595
Echinococcus granulosus jun protein 0.0189 0.18 0.6183
Echinococcus granulosus ankyrin repeat and death domain containing protein 0.0016 0.0093 0.0321
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.0067 0.0595 0.2043
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0016 0.0055
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0009 0.0016 0.0055
Echinococcus granulosus FTZ F1 alpha 0.0142 0.1338 0.4596
Echinococcus granulosus nuclear receptor nhr 48 0.0067 0.0595 0.2043
Echinococcus granulosus ecdysone induced protein 78C 0.0142 0.1338 0.4596
Schistosoma mansoni aldehyde dehydrogenase 0.0069 0.0616 0.2117
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0013 0.0055 0.0256
Brugia malayi Voltage-gated potassium channel, EAG (KCNH1)-related. C. elegans egl-2 ortholog 0.0013 0.0055 0.0055
Echinococcus granulosus Nuclear hormone receptor HR96 0.0067 0.0595 0.2043
Schistosoma mansoni cyclic-nucleotide-gated cation channel 0.0009 0.0016 0.0055
Schistosoma mansoni steroid hormone receptor ad4bp 0.0142 0.1338 0.4596
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0142 0.1338 0.1338
Schistosoma mansoni hypothetical protein 0.0153 0.145 0.4981
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0055 0.0191
Loa Loa (eye worm) hypothetical protein 0.0067 0.0595 0.0595
Brugia malayi hypothetical protein 0.0082 0.0745 0.0745
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0142 0.1338 0.6172
Brugia malayi nuclear receptor RXR 0.0067 0.0595 0.0595
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0142 0.1338 0.6172
Schistosoma mansoni coup transcription factor 0.0142 0.1338 0.4596
Schistosoma mansoni netrin receptor unc5 0.0016 0.0093 0.0321
Loa Loa (eye worm) hypothetical protein 0.0067 0.0595 0.0595
Schistosoma mansoni retinoblastoma-binding protein 4 (rbbp4) 0.0017 0.0095 0.0325
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0075 0.0674 0.2316
Loa Loa (eye worm) hypothetical protein 0.0183 0.1749 0.1749
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0043 0.036 0.1238
Loa Loa (eye worm) hypothetical protein 0.0067 0.0595 0.0595
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0142 0.1338 0.1338
Loa Loa (eye worm) hypothetical protein 0.0883 0.8681 0.8681
Echinococcus granulosus cyclic nucleotide gated cation channel 0.0009 0.0016 0.0055
Echinococcus multilocularis voltage gated potassium channel 0.0013 0.0055 0.0256
Brugia malayi Nuclear hormone receptor E75 0.0067 0.0595 0.0595
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0142 0.1338 0.4596
Schistosoma mansoni voltage-gated potassium channel 0.0013 0.0055 0.0191
Entamoeba histolytica hypothetical protein 0.0082 0.0745 0.5
Schistosoma mansoni nuclear receptor nhr-48 0.0067 0.0595 0.2043
Loa Loa (eye worm) hypothetical protein 0.0142 0.1338 0.1338
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0301 0.2912 1
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0142 0.1338 0.6172

Activities

Activity type Activity value Assay description Source Reference
Activity (binding) Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells treated with ouabain for 24 hr prior to compound addition measured after 24 hr by luciferase reporter gene assay ChEMBL. 20672340
EC50 (binding) = 4.78 Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells after 24 hr by luciferase reporter gene assay ChEMBL. 20672340
EC50 (binding) = 8.22 Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay ChEMBL. 20069627
EC50 (binding) = 8.22 Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay ChEMBL. 20672340
EC50 (binding) = 8.47 Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay ChEMBL. 20069627
EC50 (functional) = 0.1 uM Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK-293 cell-line ChEMBL. 12749890
EC50 (functional) = 0.1 uM Dose affording 50% of maximum transactivation for ecdysone receptor from Bombyx mori (BmEcR) and a beta-galactosidase reporter gene in HEK-293 cell-line ChEMBL. 12749890
EC50 (functional) = 0.28 uM Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells ChEMBL. 12749890
EC50 (functional) = 0.28 uM Dose affording 50% of maximum transactivation for ecdysone receptor from Choristoneura fumiferana (CfEcR) and a luciferase reporter gene in CHO cells ChEMBL. 12749890
Efficacy (binding) = 66 % Agonist activity at ecdysone receptor in Drosophila melanogaster S2 cells at 100 uM after 24 hr by luciferase reporter gene assay relative to 20-hydroxyecdysone ChEMBL. 20672340
Efficacy (binding) = 100 % Agonist activity at ecdysone receptor in Spodoptera littoralis Sl2 cells after 24 hr by luciferase reporter gene assay relative to tebufenozide ChEMBL. 20069627
Efficacy (binding) = 103 % Agonist activity at ecdysone receptor in Bombyx mori Bm5 cells after 24 hr by luciferase reporter gene assay relative to tebufenozide ChEMBL. 20069627
IC50 (binding) = 44.3 uM Inhibition of human P-glycoprotein transfected in pig LLC-GA5-COL150 cells assessed as quinidine transport from apical to basolateral side preincubated for 30 mins followed by quinidine addition to apical side measured after 60 mins ChEMBL. 27262425
Inhibition (binding) = 32 % Inhibition of human P-glycoprotein transfected in pig LLC-GA5-COL150 cells assessed as quinidine transport from apical to basolateral side at 30 uM preincubated for 30 mins followed by quinidine addition to apical side measured after 60 mins ChEMBL. 27262425
LogP = 3.7 Partition coefficient, log P of the compound ChEMBL. 17418579
LogP app (ADMET) = -4.72 Permeability coefficient through artificial membrane in presence of unstirred water layer by PAMPA ChEMBL. 17418579
LogP app (ADMET) = -4.38 Permeability from basolateral to apical side of the Caco2 cell membrane ChEMBL. 17418579
LogP app (ADMET) = -4.33 Permeability from apical to basolateral side of the Caco2 cell membrane ChEMBL. 17418579
Papp (ADMET) = 19.06 10^-6 cm/s Permeability coefficient through artificial membrane in presence of unstirred water layer by PAMPA ChEMBL. 17418579
Potency (functional) 3.1623 uM PubChem BioAssay. qHTS assay for small molecule activators of the rat pregnane X receptor (rPXR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 44.6684 uM PUBCHEM_BIOASSAY: qHTS assay for small molecule agonists of vitamin D receptor signaling. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 61.6448 uM PubChem BioAssay: Tox21. qHTS assay to identify small molecule antagonists of the androgen receptor (AR) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
Potency (functional) 76.9588 uM PubChem BioAssay. qHTS assay for small molecule agonists of the antioxidant response element (ARE) signaling pathway. (Class of assay: confirmatory) ChEMBL. No reference
R% (ADMET) = 0 % Membrane retention of the compound in permeability experiment with artificial membrane ChEMBL. 17418579
Ratio (functional) = 1.02 Ratio of maximum level of gene expression (ecdysone receptor and luciferase gene) of compound to maximum level of gene expression with GSTM-E expressed as RMFI ChEMBL. 12749890
Ratio (functional) = 1.03 Ratio of maximum level of gene expression (ecdysone receptor and beta-galactosidase receptor) of compound to maximum level of gene expression with GSTM-E expressed as RMFI ChEMBL. 12749890
Ratio (functional) = 1.02 Ratio of maximum level of gene expression (ecdysone receptor and luciferase gene) of compound to maximum level of gene expression with GSTM-E expressed as RMFI ChEMBL. 12749890
Ratio (functional) = 1.03 Ratio of maximum level of gene expression (ecdysone receptor and beta-galactosidase receptor) of compound to maximum level of gene expression with GSTM-E expressed as RMFI ChEMBL. 12749890

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.
 
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External resources for this compound

Bibliographic References

4 literature references were collected for this gene.

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