Compound Detail

CHEMBL271964

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COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(Cl)nc2sc(C)cn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL271964
Phase	Preclinical
Structure Type	MOL
InChI Key	NNUPLOVQJNHFLU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.9

MW (Da)

2.94

ALogP

HBA

HBD

81.9

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.92

Ki 2 meas. best 7.38

EC50 1 meas. best 7.25

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	7.38	7.38	42.0	1
Unchecked CHEMBL612545	EC50	7.25	7.25	56.0	1
Unchecked CHEMBL612545	IC50	6.92	6.305	120.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	42.0	nM	7.38	Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig...	23586669
Unchecked	EC50	=	56.0	nM	7.25	Inotropic activity at L type calcium channel in guinea pig left atrium assessed ...	18303827
Unchecked	IC50	=	120.0	nM	6.92	Displacement of [3H]-PN200-110 from L-type calcium channel in Hartley guinea pig...	23586669
Unchecked	IC50	=	2060.0	nM	5.69	Activity at L type calcium channel in K+ depolarized guinea pig longitudinal smo...	18303827

PubMed	DOI	Target Context	# Activities
23586669	10.1021/jm301839q	Unchecked	8
18303827	10.1021/jm070681+	Unchecked	7
18303827	10.1021/jm070681+	Heart	5
21568323	10.1021/jm200199r	Cystic fibrosis transmembrane conductance regulator	2

Data from ChEMBL 36 via Core Engine