N-(2-(4-CHLOROBENZYLOXY)-5-BROMOBENZYL)-N-ETHYLETHANAMINE

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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 WVXRYEWVSGIEJA-UHFFFAOYSA-N
Smiles CCN(CC)Cc1cc(Br)ccc1OCc2ccc(Cl)cc2
InChI
InChI=1S/C18H21BrClNO/c1-3-21(4-2)12-15-11-16(19)7-10-18(15)22-13-14-5-8-17(20)9-6-14/h5-11H,3-4,12-13H2,1-2H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C18H21BrClNO
Molecular Weight 382.72
AlogP 5.58
Hydrogen Bond Acceptor 2.0
Number of Rotational Bond 7.0
Polar Surface Area 12.47
Molecular species BASE
Aromatic Rings 2.0
Heavy Atoms 22.0

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
- 1399.59 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 1399.59 - - -

Cross References

Resources Reference
ChEMBL CHEMBL234634
PubChem 11350639
SureChEMBL SCHEMBL5699969
CONTENTS