Compound Detail

CHEMBL2018453

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Cc1ccc(O)c(C)c1OCC(C)N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2018453
Phase	Preclinical
Structure Type	MOL
InChI Key	LBHCZYGJQAXJSW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

195.3

MW (Da)

1.74

ALogP

HBA

HBD

55.5

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.59

EC50 2 meas. best 7.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	EC50	7.01	6.0	98.0	2
Ileum CHEMBL613680	IC50	4.59	4.59	25830.0	1
Sodium channel protein type 5 subunit alpha CHEMBL1980	IC50	4.52	4.52	30000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	EC50	=	98.0	nM	7.01	Negative inotropic activity in guinea pig left atria assessed as decrease of 1 H...	22191686
NON-PROTEIN TARGET	EC50	=	10180.0	nM	4.99	Antiarrhythmic activity in guinea pig left atria assessed as increase of 1 Hz-in...	22191686
Ileum	IC50	=	25830.0	nM	4.59	Relaxtant activity in guinea pig K+-depolarized ileum longitudinal smooth muscle...	23777871
Sodium channel protein type 5 subunit alpha	IC50	=	30000.0	nM	4.52	Blockade of human full-length NaV1.5 expressed in HEK293 cells co-transfected wi...	22191686

PubMed	DOI	Target Context	# Activities
22191686	10.1021/jm201197z	NON-PROTEIN TARGET	5
22191686	10.1021/jm201197z	Sodium channel protein type 5 subunit alpha	4
22191686	10.1021/jm201197z	Caco-2	3
23777871	10.1016/j.ejmech.2013.05.008	Ileum	2
22191686	10.1021/jm201197z	Aorta	1
22191686	10.1021/jm201197z	Mus musculus	1
22191686	10.1021/jm201197z	HepG2	1

Data from ChEMBL 36 via Core Engine