1-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)PIPERIDIN-3-OL

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Molecule Category Free-form
Source Gaulton A, Kale N, van Westen GJ, Bellis LJ, Bento AP, Davies M, Hersey A, Papadatos G, Forster M, Wege P, Overington JP. A large-scale crop protection bioassay data set. Sci Data. 2015 Jul 7;2:150032. Read more ...

Structure

InChI Key FWIUHLWLODRVDP-UHFFFAOYSA-N
Smiles OC1CCCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)C1
InChI
InChI=1S/C19H21BrClNO2/c20-16-5-8-19(24-13-14-3-6-17(21)7-4-14)15(10-16)11-22-9-1-2-18(23)12-22/h3-8,10,18,23H,1-2,9,11-13H2

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H21BrClNO2
Molecular Weight 410.73
AlogP 4.83
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 5.0
Polar Surface Area 32.7
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 24.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor
- 149.97 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 149.97 - - -

Cross References

Resources Reference
ChEMBL CHEMBL392868
PubChem 11177360
SureChEMBL SCHEMBL5699961
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