1-(5-BROMO-2-(4-CHLOROBENZYLOXY)BENZYL)-N-ETHYLPIPERIDIN-4-AMINE

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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 YLJRIZHVEIYVDX-UHFFFAOYSA-N
Smiles CCNC1CCN(Cc2cc(Br)ccc2OCc3ccc(Cl)cc3)CC1
InChI
InChI=1S/C21H26BrClN2O/c1-2-24-20-9-11-25(12-10-20)14-17-13-18(22)5-8-21(17)26-15-16-3-6-19(23)7-4-16/h3-8,13,20,24H,2,9-12,14-15H2,1H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H26BrClN2O
Molecular Weight 437.8
AlogP 4.81
Hydrogen Bond Acceptor 3.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 7.0
Polar Surface Area 24.5
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 26.0

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
- 3097.42 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3097.42 - - -

Cross References

Resources Reference
ChEMBL CHEMBL234674
PubChem 44431946
SureChEMBL SCHEMBL5699946
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