Compound Detail

CHEMBL3593792

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Cc1nccn1C(=S)SCc1ccccc1.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3593792
Phase	Preclinical
Structure Type	MOL
InChI Key	LOFZRDIAWRCUTN-UHFFFAOYSA-N
Parent Compound	CHEMBL3594472
Active Moiety	CHEMBL3594472

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

248.4

MW (Da)

3.26

ALogP

HBA

HBD

17.8

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 4 meas. best 5.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Aorta CHEMBL613672	EC50	5.47	5.47	3400.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	4.89	4.89	13000.0	1
Right atrium CHEMBL2367363	EC50	4.8	4.8	16000.0	1
Ileum CHEMBL613680	EC50	4.8	4.8	16000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Aorta	EC50	=	3400.0	nM	5.47	Vasodilating activity in potassium chloride-mediated precontracted guinea pig ao...	26072172
NON-PROTEIN TARGET	EC50	=	13000.0	nM	4.89	Vasodilating activity in potassium chloride-mediated precontracted guinea pig pu...	26072172
Ileum	EC50	=	16000.0	nM	4.8	Spasmolytic activity in potassium chloride-mediated precontracted guinea pig ter...	26072172
Right atrium	EC50	=	16000.0	nM	4.8	Chronotropic activity in electrically-stimulated guinea pig right atrium compoun...	26072172

PubMed	DOI	Target Context	# Activities
26072172	10.1016/j.bmc.2015.05.049	NON-PROTEIN TARGET	1
26072172	10.1016/j.bmc.2015.05.049	Aorta	1
26072172	10.1016/j.bmc.2015.05.049	Ileum	1
26072172	10.1016/j.bmc.2015.05.049	Unchecked	1
26072172	10.1016/j.bmc.2015.05.049	Right atrium	1

Data from ChEMBL 36 via Core Engine