Detailed information for compound 1514906

Basic information

Technical information
  • TDR Targets ID: 1514906
  • Name: 2-[[2-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl ]-1,3-thiazol-4-yl]methyl-propan-2-ylamino]et hanol
  • MW: 448.021 | Formula: C23H30ClN3O2S
  • H donors: 1 H acceptors: 2 LogP: 3.84 Rotable bonds: 8
    Rule of 5 violations (Lipinski): 1
  • SMILES: OCCN(C(C)C)Cc1csc(n1)c1cn(c2c1cccc2Cl)CC1CCOCC1
  • InChi: 1S/C23H30ClN3O2S/c1-16(2)26(8-9-28)13-18-15-30-23(25-18)20-14-27(12-17-6-10-29-11-7-17)22-19(20)4-3-5-21(22)24/h3-5,14-17,28H,6-13H2,1-2H3
  • InChiKey: VCUDJYYRRWZBSA-UHFFFAOYSA-N  


Substructure search Similarity search

Network

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Synonyms

  • 2-[[2-[7-chloro-1-(tetrahydropyran-4-ylmethyl)indol-3-yl]thiazol-4-yl]methyl-isopropyl-amino]ethanol
  • 2-[[2-[7-chloro-1-(4-tetrahydropyranylmethyl)-3-indolyl]-4-thiazolyl]methyl-isopropylamino]ethanol
  • 2-[[2-[7-chloro-1-(oxan-4-ylmethyl)indol-3-yl]-1,3-thiazol-4-yl]methyl-propan-2-yl-amino]ethanol

Targets

Known targets for this compound

Species Target name Source Bibliographic reference
Homo sapiens cannabinoid receptor 1 (brain) Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 19 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 9 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 2, subfamily C, polypeptide 8 Starlite/ChEMBL References
Homo sapiens potassium voltage-gated channel, subfamily H (eag-related), member 2 Starlite/ChEMBL References
Homo sapiens cytochrome P450, family 1, subfamily A, polypeptide 1 Starlite/ChEMBL References

Predicted pathogen targets for this compound

By orthology
Species Potential target Known druggable target/s Ortholog Group
Echinococcus multilocularis potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Schistosoma japonicum Potassium voltage-gated channel subfamily H member 2, putative Get druggable targets OG5_128858 All targets in OG5_128858
Echinococcus granulosus potassium voltage gated channel subfamily H Get druggable targets OG5_128858 All targets in OG5_128858
Brugia malayi Cytochrome P450 family protein Get druggable targets OG5_126582 All targets in OG5_126582
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) hypothetical protein Get druggable targets OG5_128858 All targets in OG5_128858
Trichomonas vaginalis voltage and ligand gated potassium channel, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma japonicum ko:K04910 potassium voltage-gated channel, Eag-related subfamily H, member 7, putative Get druggable targets OG5_128858 All targets in OG5_128858
Schistosoma mansoni voltage-gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
Loa Loa (eye worm) voltage and ligand gated potassium channel Get druggable targets OG5_128858 All targets in OG5_128858
By sequence similarity to non orthologous known druggable targets
Species Potential target Known druggable target Length Alignment span Identity
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 8 490 aa 435 aa 22.3 %
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 cytochrome P450, family 2, subfamily C, polypeptide 9 490 aa 441 aa 21.8 %
Brugia malayi Cytochrome P450 family protein cytochrome P450, family 1, subfamily A, polypeptide 1 512 aa 505 aa 26.7 %
Leishmania major cytochrome p450-like protein cytochrome P450, family 2, subfamily C, polypeptide 19 490 aa 411 aa 23.1 %
Obtained from network model

Ranking Plot

Putative Targets List

Species Potential target Raw Global Species
Loa Loa (eye worm) steroid hormone receptor 0.0085 0.9847 0.9847
Schistosoma mansoni cytochrome P450 0.0017 0.0571 0.058
Mycobacterium ulcerans cytochrome P450 105Q4 Cyp105Q4 0.0017 0.0571 0.5
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0085 0.9847 1
Echinococcus granulosus retinoic acid receptor rxr beta a 0.0085 0.9847 1
Echinococcus granulosus FTZ F1 nuclear receptor protein 0.0085 0.9847 1
Loa Loa (eye worm) DR-78 0.004 0.3715 0.3715
Mycobacterium ulcerans cytochrome P450 136A2 Cyp136A2 0.0017 0.0571 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.5505 0.559
Echinococcus granulosus cytochrome P450 2K1 0.0017 0.0571 0.058
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0017 0.0571 0.5
Echinococcus granulosus nuclear receptor subfamily 4 group A 0.004 0.3715 0.3773
Schistosoma mansoni Tr4/Tr2 (homologue) 0.0085 0.9847 1
Mycobacterium ulcerans cytochrome P450 187A5 Cyp187A5 0.0017 0.0571 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-49 0.0085 0.9847 0.9847
Mycobacterium leprae Conserved hypothetical protein 0.0017 0.0571 0.5
Loa Loa (eye worm) hypothetical protein 0.0085 0.9847 0.9847
Schistosoma mansoni ecdysone-induced protein 78c (dr-78) 0.0045 0.4372 0.444
Mycobacterium tuberculosis Cytochrome P450 121 Cyp121 0.0017 0.0571 0.5
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.5505 0.559
Schistosoma mansoni coup transcription factor 0.0085 0.9847 1
Trypanosoma cruzi cytochrome p450-like protein, putative 0.0017 0.0571 0.5
Brugia malayi nuclear receptor RXR 0.004 0.3715 0.3715
Loa Loa (eye worm) hypothetical protein 0.0045 0.4372 0.4372
Echinococcus multilocularis retinoic acid receptor rxr beta a retinoic acid receptor rxr alpha a retinoic acid receptor rxr alpha 0.004 0.3715 0.3773
Loa Loa (eye worm) hypothetical protein 0.0045 0.4372 0.4372
Mycobacterium ulcerans cytochrome P450 187A4 Cyp187A4 0.0017 0.0571 0.5
Trypanosoma cruzi Lanosterol 14-alpha demethylase 0.0017 0.0571 0.5
Brugia malayi orphan nuclear receptor NR2E1 0.004 0.3715 0.3715
Echinococcus multilocularis 0.0017 0.0571 0.058
Trypanosoma cruzi cytochrome P450, putative 0.0017 0.0571 0.5
Echinococcus multilocularis ecdysone induced protein 78C 0.0085 0.9847 1
Loa Loa (eye worm) CYP4Cod1 0.0017 0.0571 0.0571
Echinococcus multilocularis nuclear receptor nhr 48 0.004 0.3715 0.3773
Leishmania major lanosterol 14-alpha-demethylase, putative 0.0017 0.0571 0.5
Brugia malayi Nuclear hormone receptor family member nhr-40 0.0085 0.9847 0.9847
Schistosoma mansoni photoreceptor-specific nuclear receptor related 0.0085 0.9847 1
Echinococcus multilocularis thyroid hormone receptor alpha 0.0085 0.9847 1
Echinococcus granulosus ecdysone induced protein 78C 0.0085 0.9847 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.9847 0.9847
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0085 0.9847 1
Brugia malayi Cytochrome P450 family protein 0.0017 0.0571 0.0571
Mycobacterium ulcerans cytochrome P450 185A4 Cyp185A4 0.0017 0.0571 0.5
Echinococcus multilocularis Nuclear hormone receptor HR96 0.004 0.3715 0.3773
Mycobacterium tuberculosis Probable cytochrome P450 143 Cyp143 0.0017 0.0571 0.5
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.5505 0.559
Brugia malayi nuclear hormone receptor 0.0085 0.9847 0.9847
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.4874 0.4949
Schistosoma mansoni voltage-gated potassium channel 0.0049 0.4874 0.4949
Brugia malayi Nuclear hormone receptor family member nhr-3 0.0085 0.9847 0.9847
Loa Loa (eye worm) nuclear receptor NHR-67 0.004 0.3715 0.3715
Schistosoma mansoni zinc finger protein 0.004 0.3715 0.3773
Loa Loa (eye worm) hypothetical protein 0.004 0.3715 0.3715
Brugia malayi nuclear hormone receptor family member nhr-6 0.004 0.3715 0.3715
Echinococcus granulosus Nuclear hormone receptor HR96 0.004 0.3715 0.3773
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0085 0.9847 1
Onchocerca volvulus Steroid hormone receptor family member cnr14 homolog 0.0085 0.9847 1
Loa Loa (eye worm) cytochrome P450 0.0017 0.0571 0.0571
Brugia malayi Nuclear hormone receptor-like 1 0.0085 0.9847 0.9847
Mycobacterium ulcerans cytochrome P450 126A3 Cyp126A3 0.0017 0.0571 0.5
Mycobacterium tuberculosis Probable cytochrome P450 144 Cyp144 0.0017 0.0571 0.5
Mycobacterium ulcerans cytochrome P450 123A3 Cyp123A3 0.0017 0.0571 0.5
Mycobacterium tuberculosis Probable cytochrome P450 136 Cyp136 0.0017 0.0571 0.5
Brugia malayi Voltage-gated potassium channel, HERG (KCNH2)-related. C. elegans unc-103 ortholog 0.0045 0.4316 0.4316
Loa Loa (eye worm) hypothetical protein 0.004 0.3715 0.3715
Onchocerca volvulus Protein ultraspiracle homolog 0.0085 0.9847 1
Brugia malayi ecdysteroid receptor 0.0085 0.9847 0.9847
Schistosoma mansoni nuclear receptor 2DBD-gamma 0.0085 0.9847 1
Mycobacterium tuberculosis Possible cytochrome P450 135A1 Cyp135A1 0.0017 0.0571 0.5
Schistosoma mansoni nuclear receptor 0.004 0.3715 0.3773
Loa Loa (eye worm) hypothetical protein 0.0039 0.3513 0.3513
Onchocerca volvulus Bile acid receptor homolog 0.0085 0.9847 1
Mycobacterium tuberculosis Probable cytochrome P450 139 Cyp139 0.0017 0.0571 0.5
Mycobacterium tuberculosis Probable cytochrome P450 123 Cyp123 0.0017 0.0571 0.5
Brugia malayi Nuclear hormone receptor family member nhr-1 0.0085 0.9847 0.9847
Leishmania major cytochrome p450-like protein 0.0017 0.0571 0.5
Loa Loa (eye worm) voltage and ligand gated potassium channel 0.0045 0.4316 0.4316
Schistosoma mansoni nuclear hormone receptor nor-1/nor-2 0.0085 0.9847 1
Mycobacterium tuberculosis Probable cytochrome P450 128 Cyp128 0.0017 0.0571 0.5
Brugia malayi hypothetical protein 0.0045 0.4372 0.4372
Mycobacterium tuberculosis Probable cytochrome P450 124 Cyp124 0.0017 0.0571 0.5
Brugia malayi nuclear receptor subfamily 1, group D, member 1, putative 0.004 0.3715 0.3715
Echinococcus multilocularis FTZ F1 nuclear receptor protein 0.0085 0.9847 1
Mycobacterium tuberculosis Possible cytochrome P450 126 Cyp126 0.0017 0.0571 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.3715 0.3715
Schistosoma mansoni nuclear receptor 0.004 0.3715 0.3773
Mycobacterium tuberculosis Probable cytochrome P450 130 Cyp130 0.0017 0.0571 0.5
Schistosoma mansoni nuclear receptor nhr-48 0.004 0.3715 0.3773
Brugia malayi cytochrome P450 0.0017 0.0571 0.0571
Brugia malayi ecdysone receptor 0.004 0.3715 0.3715
Schistosoma mansoni hepatocyte nuclear factor 4-alpha (hnf-4-alpha) 0.004 0.3715 0.3773
Brugia malayi hypothetical protein 0.004 0.3715 0.3715
Brugia malayi Nuclear hormone receptor family member nhr-14 0.0085 0.9847 0.9847
Schistosoma mansoni Guanine nucleotide-binding protein G(s) subunit alpha (Adenylate cyclase-stimulating G alpha protein) 0.0053 0.5505 0.559
Mycobacterium ulcerans cytochrome P450 140A5 Cyp140A5 0.0017 0.0571 0.5
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0085 0.9847 0.9847
Schistosoma mansoni nuclear hormone receptor 0.004 0.3715 0.3773
Echinococcus multilocularis hepatocyte nuclear factor 4 alpha 0.0085 0.9847 1
Mycobacterium ulcerans cytochrome P450 150A6 Cyp150A6 0.0017 0.0571 0.5
Echinococcus multilocularis Nuclear hormone receptor family member nhr 41 0.0085 0.9847 1
Mycobacterium tuberculosis Probable cytochrome P450 137 Cyp137 0.0017 0.0571 0.5
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.004 0.3715 0.3773
Echinococcus multilocularis Nuclear hormone receptor HR96 0.004 0.3715 0.3773
Brugia malayi Cytochrome P450 family protein 0.0017 0.0571 0.0571
Brugia malayi Steroid receptor seven-up type 2 0.0085 0.9847 0.9847
Mycobacterium ulcerans cytochrome p450 150 cyp150 0.0017 0.0571 0.5
Schistosoma mansoni nuclear hormone receptor superfamily protein-related 0.004 0.3715 0.3773
Loa Loa (eye worm) hypothetical protein 0.004 0.3715 0.3715
Echinococcus multilocularis nuclear receptor subfamily 4 group A 0.004 0.3715 0.3773
Loa Loa (eye worm) hypothetical protein 0.0085 0.9847 0.9847
Mycobacterium ulcerans cytochrome P450 142A3 Cyp142A3 0.0017 0.0571 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.3715 0.3715
Brugia malayi nuclear hormone receptor 0.004 0.3715 0.3715
Loa Loa (eye worm) nuclear hormone receptor 0.004 0.3715 0.3715
Loa Loa (eye worm) hypothetical protein 0.004 0.3715 0.3715
Mycobacterium leprae putative cytochrome p450 0.0017 0.0571 0.5
Brugia malayi steroid hormone receptor 0.0085 0.9847 0.9847
Echinococcus multilocularis COUP TF:Svp nuclear hormone receptor 0.0085 0.9847 1
Brugia malayi Nuclear hormone receptor family member nhr-49 0.0085 0.9847 0.9847
Loa Loa (eye worm) hypothetical protein 0.0085 0.9847 0.9847
Schistosoma mansoni nuclear hormone receptor 0.0085 0.9847 1
Echinococcus granulosus COUP TF:Svp nuclear hormone receptor 0.0085 0.9847 1
Mycobacterium ulcerans cytochrome P450 51B1 Cyp51B1 0.0017 0.0571 0.5
Trypanosoma brucei cytochrome P450, putative 0.0017 0.0571 0.5
Schistosoma mansoni retinoic acid receptor RXR 0.0085 0.9847 1
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0085 0.9847 0.9847
Mycobacterium ulcerans cytochrome P450 143A4 Cyp143A4 0.0017 0.0571 0.5
Brugia malayi Nuclear hormone receptor-like 1 0.0045 0.4372 0.4372
Loa Loa (eye worm) hypothetical protein 0.0085 0.9847 0.9847
Leishmania major cytochrome p450-like protein 0.0017 0.0571 0.5
Brugia malayi Nuclear hormone receptor E75 0.004 0.3715 0.3715
Leishmania major cytochrome p450-like protein 0.0017 0.0571 0.5
Brugia malayi tailless protein 0.004 0.3715 0.3715
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.0571 0.0571
Loa Loa (eye worm) hypothetical protein 0.0085 0.9847 0.9847
Echinococcus granulosus nuclear receptor 2DBD gamma 0.004 0.3715 0.3773
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0085 0.9847 0.9847
Schistosoma mansoni nuclear hormone receptor 0.004 0.3715 0.3773
Mycobacterium tuberculosis Probable cytochrome P450 132 Cyp132 0.0017 0.0571 0.5
Schistosoma mansoni thyroid hormone receptor 0.0085 0.9847 1
Brugia malayi nuclear receptor RXR 0.0045 0.4372 0.4372
Brugia malayi Nuclear hormone receptor family member nhr-19 0.0085 0.9847 0.9847
Mycobacterium tuberculosis Probable cytochrome P450 monooxygenase 142 Cyp142 0.0017 0.0571 0.5
Mycobacterium ulcerans cytochrome P450 144A4 Cyp144A4 0.0017 0.0571 0.5
Loa Loa (eye worm) GTP-binding regulatory protein Gs alpha-S chain 0.0053 0.5505 0.5505
Echinococcus multilocularis nuclear receptor subfamily 1 group D 0.0045 0.4372 0.444
Mycobacterium ulcerans cytochrome P450 188A3 Cyp188A3 0.0017 0.0571 0.5
Schistosoma mansoni FTZ-F1 nuclear receptor-like protein 0.0085 0.9847 1
Schistosoma mansoni RAR-like nuclear receptor 0.0085 0.9847 1
Echinococcus granulosus nuclear receptor nhr 48 0.004 0.3715 0.3773
Loa Loa (eye worm) nuclear hormone receptor family member nhr-31 0.0085 0.9847 0.9847
Mycobacterium tuberculosis Cytochrome P450 51 Cyp51 (CYPL1) (P450-L1A1) (sterol 14-alpha demethylase) (lanosterol 14-alpha demethylase) (P450-14DM) 0.0017 0.0571 0.5
Mycobacterium ulcerans cytochrome P450 191A3 Cyp191A3 0.0017 0.0571 0.5
Mycobacterium ulcerans cytochrome P450 108B4 Cyp108B4 0.0017 0.0571 0.5
Loa Loa (eye worm) nuclear hormone receptor family member nhr-41 0.0085 0.9847 0.9847
Loa Loa (eye worm) hypothetical protein 0.004 0.3715 0.3715
Loa Loa (eye worm) hypothetical protein 0.004 0.3715 0.3715
Schistosoma mansoni steroid hormone receptor ad4bp 0.0085 0.9847 1
Loa Loa (eye worm) hypothetical protein 0.004 0.3715 0.3715
Echinococcus multilocularis potassium voltage gated channel subfamily H 0.0045 0.4316 0.4382
Brugia malayi nuclear hormone receptor family member odr-7 0.004 0.3715 0.3715
Toxoplasma gondii cytochrome p450 superfamily protein 0.0017 0.0571 0.5
Echinococcus granulosus Nuclear hormone receptor family member nhr 41 0.0085 0.9847 1
Brugia malayi conserved hypotetical protein 0.004 0.3715 0.3715
Brugia malayi Nuclear hormone receptor family member nhr-25 0.0085 0.9847 0.9847
Mycobacterium ulcerans cytochrome P450 189A7 Cyp189A7 0.0017 0.0571 0.5
Echinococcus multilocularis FTZ F1 alpha 0.0085 0.9847 1
Brugia malayi photoreceptor-specific nuclear receptor 0.0085 0.9847 0.9847
Echinococcus granulosus guanine nucleotide binding protein Gs subunit 0.0053 0.5505 0.559
Echinococcus granulosus nuclear receptor 2DBD gamma 0.0085 0.9847 1
Mycobacterium tuberculosis Probable cytochrome P450 138 Cyp138 0.0017 0.0571 0.5
Loa Loa (eye worm) nuclear Hormone Receptor family member 0.0085 0.9847 0.9847
Brugia malayi Nuclear hormone receptor family member nhr-41 0.0085 0.9847 0.9847
Loa Loa (eye worm) hypothetical protein 0.0045 0.4372 0.4372
Loa Loa (eye worm) nuclear hormone receptor-like 1 0.0045 0.4372 0.4372
Brugia malayi GTP-binding regulatory protein Gs alpha-S chain, putative 0.0053 0.5505 0.5505
Loa Loa (eye worm) nuclear hormone receptor family member nhr-40 0.0085 0.9847 0.9847
Brugia malayi Nuclear hormone receptor family member nhr-31 0.0085 0.9847 0.9847
Schistosoma mansoni retinoid-x-receptor (RXR) 0.0045 0.4372 0.444
Brugia malayi hypothetical protein 0.0045 0.4372 0.4372
Mycobacterium ulcerans cytochrome P450 125A7 Cyp125A7 0.0017 0.0571 0.5
Echinococcus granulosus FTZ F1 alpha 0.0085 0.9847 1
Schistosoma mansoni thyroid hormone receptor 0.0085 0.9847 1
Loa Loa (eye worm) hypothetical protein 0.0085 0.9847 0.9847
Echinococcus granulosus Nuclear hormone receptor HR96 0.004 0.3715 0.3773
Loa Loa (eye worm) nuclear receptor nhr-7B 0.004 0.3715 0.3715
Echinococcus granulosus thyroid hormone receptor alpha 0.004 0.3715 0.3773
Loa Loa (eye worm) hypothetical protein 0.0085 0.9847 0.9847
Echinococcus granulosus nuclear receptor subfamily 1 group D 0.0045 0.4372 0.444
Echinococcus granulosus hepatocyte nuclear factor 4 alpha 0.0085 0.9847 1
Loa Loa (eye worm) nuclear hormone receptor family member nhr-14 0.0085 0.9847 0.9847
Brugia malayi Cytochrome P450 family protein 0.0017 0.0571 0.0571
Mycobacterium tuberculosis Probable cytochrome P450 141 Cyp141 0.0017 0.0571 0.5
Brugia malayi nuclear receptor NHR-88 0.004 0.3715 0.3715
Trypanosoma cruzi cytochrome P450, putative 0.0017 0.0571 0.5
Mycobacterium ulcerans cytochrome P450 124A1, Cyp124A1 0.0017 0.0571 0.5
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.3916 0.5
Mycobacterium tuberculosis Probable cytochrome P450 125 Cyp125 0.0017 0.0571 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.3715 0.3715
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.5505 0.559
Loa Loa (eye worm) hypothetical protein 0.0045 0.4372 0.4372
Trypanosoma brucei Lanosterol 14-alpha demethylase 0.0017 0.0571 0.5
Brugia malayi nuclear receptor NHR-67 0.004 0.3715 0.3715
Brugia malayi Nuclear hormone receptor E75 0.004 0.3715 0.3715
Mycobacterium ulcerans cytochrome P450 143A3 Cyp143A3 0.0017 0.0571 0.5
Loa Loa (eye worm) hypothetical protein 0.004 0.3715 0.3715
Loa Loa (eye worm) hypothetical protein 0.0045 0.4372 0.4372
Mycobacterium tuberculosis Probable cytochrome P450 140 Cyp140 0.0017 0.0571 0.5
Brugia malayi nuclear receptor NHR-88 0.0085 0.9847 0.9847
Echinococcus multilocularis guanine nucleotide binding protein G(s) subunit 0.0053 0.5505 0.559
Loa Loa (eye worm) hypothetical protein 0.004 0.3715 0.3715
Onchocerca volvulus 0.0085 0.9847 1
Brugia malayi hypothetical protein 0.004 0.3715 0.3715
Echinococcus multilocularis nuclear receptor 2DBD gamma 0.0085 0.9847 1
Loa Loa (eye worm) cytochrome P450 family protein 0.0017 0.0571 0.0571
Brugia malayi Nuclear hormone receptor-like 1 0.0045 0.4372 0.4372
Trichomonas vaginalis voltage and ligand gated potassium channel, putative 0.0042 0.3916 0.5
Echinococcus granulosus potassium voltage gated channel subfamily H 0.0045 0.4316 0.4382
Loa Loa (eye worm) hypothetical protein 0.004 0.3715 0.3715
Brugia malayi Ligand-binding domain of nuclear hormone receptor family protein 0.0085 0.9847 0.9847
Mycobacterium tuberculosis Possible cytochrome P450 135B1 Cyp135B1 0.0017 0.0571 0.5
Schistosoma mansoni hypothetical protein 0.0017 0.0571 0.058
Loa Loa (eye worm) nuclear hormone receptor family member nhr-1 0.0085 0.9847 0.9847

Activities

Activity type Activity value Assay description Source Reference
CL (ADMET) = 159 ml/min.kg Clearance in ICR mouse ChEMBL. 21411321
EC50 (functional) = 8 Agonist activity at human CB1 receptor expressed in CHO cells by luciferase reporter gene assay ChEMBL. 21411321
ED50 (functional) = 0.2 umol/Kg Analgesic activity in iv dosed mouse by tail flick test ChEMBL. 21411321
IC50 (ADMET) = 1.4 uM Inhibition of CYP1A1 ChEMBL. 21411321
IC50 (ADMET) = 2.8 uM Inhibition of CYP2C9 ChEMBL. 21411321
IC50 (ADMET) = 3.3 uM Inhibition of CYP2C8 ChEMBL. 21411321
IC50 (ADMET) = 7.2 uM Inhibition of CYP2C19 ChEMBL. 21411321
IC50 (ADMET) = 97.8 uM Inhibition of CYP2D6 ChEMBL. 21411321
IC50 (ADMET) > 100 uM Inhibition of CYP1A2 ChEMBL. 21411321
IC50 (ADMET) > 100 uM Inhibition of CYP2E1 ChEMBL. 21411321
IC50 (ADMET) > 100 uM Inhibition of CYP3A4 using 7-benzyloxyquinoline as a substrate ChEMBL. 21411321
IC50 (ADMET) > 100 uM Inhibition of CYP3A4 using dibenzylfluorescein as a substrate ChEMBL. 21411321
Ki (binding) = 6 Displacement of [3H]-dofetilide from human ERG expressed in HEK293 cells ChEMBL. 21411321
PPB (ADMET) = 98.9 % Plasma protein binding in ICR mouse ChEMBL. 21411321
T1/2 (ADMET) = 83 min Half life in ICR mouse ChEMBL. 21411321
Time (functional) = 150 min Analgesic activity in mouse assessed as duration of analgesic efficacy at 1.1 umol/kg, iv by tail flick test ChEMBL. 21411321
Vdss (ADMET) = 11.3 L/Kg Volume of distribution at steady state in ICR mouse ChEMBL. 21411321

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

1 literature reference was collected for this gene.

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