Compound Detail

CHEMBL213369

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C=CCN(c1ccccc1)S(=O)(=O)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL213369
Phase	Preclinical
Structure Type	MOL
InChI Key	CKPPCEJBGKVHPX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

307.8

MW (Da)

3.72

ALogP

HBA

HBD

37.4

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 5.37

EC50 2 meas. best 6.51

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cavia porcellus CHEMBL369	EC50	6.51	6.51	310.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	6.51	6.51	310.0	1
Ileum CHEMBL613680	IC50	5.37	5.37	4320.0	1
Cavia porcellus CHEMBL369	IC50	4.75	4.75	17710.0	1
Aorta CHEMBL613672	IC50	4.75	4.75	17700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cavia porcellus	EC50	=	310.0	nM	6.51	Negative inotropic activity in guinea pig left atrium	16913709
NON-PROTEIN TARGET	EC50	=	310.0	nM	6.51	Negative inotropic activity in guinea pig left atrium assessed as decrease in at...	19831392
Ileum	IC50	=	4320.0	nM	5.37	Muscle relaxant activity in 80 mM K+-depolarized guinea pig ileum longitudinal s...	19831392
Cavia porcellus	IC50	=	17710.0	nM	4.75	Vasorelaxant activity assessed as inhibition of calcium-induced contraction of p...	16913709
Aorta	IC50	=	17700.0	nM	4.75	Vasorelaxant activity in 80 mM K+-depolarized guinea pig thoracic aortic strip a...	19831392

PubMed	DOI	Target Context	# Activities
16913709	10.1021/jm0604373	Cavia porcellus	5
19831392	10.1021/jm9008696	Aorta	3
19831392	10.1021/jm9008696	NON-PROTEIN TARGET	3
19831392	10.1021/jm9008696	Ileum	2
19831392	10.1021/jm9008696	Unchecked	1
19831392	10.1021/jm9008696	Voltage-gated L-type calcium channel	1

Data from ChEMBL 36 via Core Engine