Compound Detail

CHEMBL214488

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CSC1=NCCCN1S(=O)(=O)c1ccc(Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL214488
Phase	Preclinical
Structure Type	MOL
InChI Key	YJJIPVNVEUOFNS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

304.8

MW (Da)

2.45

ALogP

HBA

HBD

49.7

PSA (Å²)

0.84

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.83

EC50 2 meas. best 5.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cavia porcellus CHEMBL369	EC50	5.88	5.88	1330.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.88	5.88	1330.0	1
Ileum CHEMBL613680	IC50	4.83	4.83	14770.0	1
Cavia porcellus CHEMBL369	IC50	4.6	4.6	25100.0	1
Aorta CHEMBL613672	IC50	4.6	4.6	25100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cavia porcellus	EC50	=	1330.0	nM	5.88	Negative inotropic activity in guinea pig left atrium	16913709
NON-PROTEIN TARGET	EC50	=	1330.0	nM	5.88	Negative inotropic activity in guinea pig left atrium assessed as decrease in at...	19831392
Ileum	IC50	=	14770.0	nM	4.83	Muscle relaxant activity in 80 mM K+-depolarized guinea pig ileum longitudinal s...	19831392
Cavia porcellus	IC50	=	25100.0	nM	4.6	Vasorelaxant activity assessed as inhibition of calcium-induced contraction of p...	16913709
Aorta	IC50	=	25100.0	nM	4.6	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	Voltage-gated L-type calcium channel	1

Data from ChEMBL 36 via Core Engine