Compound Detail

CHEMBL4449273

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CCCCCCCNC(=O)C12c3ccccc3C(c3ccccc31)C1C(=O)NC(=O)C12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4449273
Phase	Preclinical
Structure Type	MOL
InChI Key	UPMMVZTYVHPJGZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

416.5

MW (Da)

3.41

ALogP

HBA

HBD

75.3

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 6.29

IC50 1 meas. best 5.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Right atrium CHEMBL2367363	EC50	6.29	6.29	510.0	1
Left atrium CHEMBL2367407	EC50	5.72	5.72	1910.0	1
Ileum CHEMBL613680	EC50	5.43	5.43	3670.0	1
Voltage-gated calcium channel CHEMBL2363032	IC50	5.05	5.05	9000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Right atrium	EC50	=	510.0	nM	6.29	Negative inotropic activity in guinea pig spontaneously beating spontaneously be...	30530190
Left atrium	EC50	=	1910.0	nM	5.72	Negative inotropic activity in guinea pig left atrium assessed as decrease in de...	30530190
Ileum	EC50	=	3670.0	nM	5.43	Inhibition of calcium-induced contraction in K+-depolarized guinea pig ileum	30530190
Voltage-gated calcium channel	IC50	=	9000.0	nM	5.05	Inhibition of K+-induced voltage gated calcium channel opening in human SH-SY5Y ...	30530190

PubMed	DOI	Target Context	# Activities
30530190	10.1016/j.ejmech.2018.12.003	Right atrium	3
30530190	10.1016/j.ejmech.2018.12.003	Glycogen synthase kinase-3 beta	3
30530190	10.1016/j.ejmech.2018.12.003	Ileum	2
30530190	10.1016/j.ejmech.2018.12.003	Left atrium	2
30530190	10.1016/j.ejmech.2018.12.003	Voltage-gated calcium channel	2
30530190	10.1016/j.ejmech.2018.12.003	SH-SY5Y	2
30530190	10.1016/j.ejmech.2018.12.003	Aorta	1

Data from ChEMBL 36 via Core Engine