Compound Detail

CHEMBL441691

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CCO[C@]1(c2ccc(Br)cc2)SC=C(C)n2c1noc2=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL441691
Phase	Preclinical
Structure Type	MOL
InChI Key	XCFCFGDFIJDQNG-CQSZACIVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.2

MW (Da)

3.40

ALogP

HBA

HBD

57.3

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 3 meas. best 7.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Left atrium CHEMBL2367407	EC50	7.16	7.16	70.0	1
Cavia porcellus CHEMBL369	EC50	7.16	7.16	70.0	1
NON-PROTEIN TARGET CHEMBL3879801	EC50	7.16	7.16	70.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cavia porcellus	EC50	=	70.0	nM	7.16	Negative inotropic activity in guinea pig left atrium	16913709
NON-PROTEIN TARGET	EC50	=	70.0	nM	7.16	Negative inotropic activity in guinea pig left atrium assessed as decrease in at...	18754582
Left atrium	EC50	=	70.0	nM	7.16	Negative ionotropic activity in guinea pig left atrium assessed as decrease in d...	25596477

PubMed	DOI	Target Context	# Activities
16913709	10.1021/jm0604373	Cavia porcellus	4
18754582	10.1021/jm800151n	NON-PROTEIN TARGET	3
25596477	10.1016/j.ejmech.2014.12.044	Left atrium	2
18754582	10.1021/jm800151n	Aorta	1
18754582	10.1021/jm800151n	Ileum	1
25596477	10.1016/j.ejmech.2014.12.044	Unchecked	1
25596477	10.1016/j.ejmech.2014.12.044	Right atrium	1

Data from ChEMBL 36 via Core Engine