Synonyms
UNII Z5KDH3H147
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 RNISDHSYKZAWOK-UHFFFAOYSA-N
Smiles Cl.NCCc1ccc(O)cc1
InChI
InChI=1S/C8H11NO.ClH/c9-6-5-7-1-3-8(10)4-2-7;/h1-4,10H,5-6,9H2;1H

Physicochemical Descriptors

Property Name Value
Molecular Formula C8H12ClNO
Molecular Weight 173.64
AlogP 1.02
Hydrogen Bond Acceptor 2.0
Hydrogen Bond Donor 2.0
Number of Rotational Bond 2.0
Polar Surface Area 46.25
Molecular species BASE
Aromatic Rings 1.0
Heavy Atoms 10.0
Assay Description Organism Bioactivity Reference
Agonist activity at Chilo suppressalis (rice stem borer) tyramine receptor TyR1 expressed in HEK293 cells assessed as reduction in forskolin-induced cAMP accumulation at 10 uM incubated for 20 min in presence of 10 uM TyR1 antagonist mianserin Chilo suppressalis None
Agonist activity at Chilo suppressalis (rice stem borer) tyramine receptor TyR1 expressed in HEK293 cells assessed as reduction in forskolin-induced cAMP accumulation at 10 uM incubated for 20 min in presence of 10 uM alpha-adrenergic antagonist phentolamine Chilo suppressalis None
Agonist activity at Chilo suppressalis (rice stem borer) tyramine receptor TyR1 expressed in HEK293 cells assessed as reduction in forskolin-induced cAMP accumulation at 10 uM incubated for 20 min in presence of 10 uM chlorpromazine Chilo suppressalis None
Agonist activity at Chilo suppressalis (rice stem borer) tyramine receptor TyR1 expressed in HEK293 cells assessed as reduction in forskolin-induced cAMP accumulation at 10 uM incubated for 20 min in presence of 10 uM yohimbine Chilo suppressalis None
Agonist activity at Chilo suppressalis (rice stem borer) tyramine receptor TyR1 expressed in HEK293 cells assessed as reduction in forskolin-induced cAMP accumulation at =>10 uM incubated for 20 min Chilo suppressalis 60.0 %
Agonist activity at Chilo suppressalis (rice stem borer) tyramine receptor TyR1 expressed in HEK293 cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 20 min Chilo suppressalis 369.0 nM Agonist activity at Chilo suppressalis (rice stem borer) tyramine receptor TyR1 expressed in HEK293 cells assessed as reduction in forskolin-induced cAMP accumulation incubated for 20 min Chilo suppressalis None
Agonist activity at Chilo suppressalis (rice stem borer) tyramine receptor TyR1 expressed in HEK293 cells assessed as reduction in forskolin-induced cAMP accumulation at 10 uM incubated for 20 min Chilo suppressalis 75.0 %

Cross References

Resources Reference
ChEMBL CHEMBL1255790
FDA SRS Z5KDH3H147
PubChem 10965017
SureChEMBL SCHEMBL2121