Compound Detail

CHEMBL271970

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL271970
Phase	Preclinical
Structure Type	MOL
InChI Key	ADNFJANIRNILMI-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

EC50 1 meas. best 6.89

IC50 1 meas. best 6.26

Kd 1 meas. best 4.37

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	EC50	6.89	6.89	130.0	1
Unchecked CHEMBL612545	IC50	6.26	6.26	550.0	1
Unchecked CHEMBL612545	Kd	4.37	4.37	42900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	EC50	=	130.0	nM	6.89	Inotropic activity at L type calcium channel in guinea pig left atrium assessed ...	18303827
Unchecked	IC50	=	550.0	nM	6.26	Negative ionotropic activity in potassium depolarized guinea pig longitudinal sm...	21568323
Unchecked	Kd	=	42900.0	nM	4.37	Binding affinity to CFTR F508 deletion mutant expressed in forskolin-stimulated ...	21568323

PubMed	DOI	Target Context	# Activities
18303827	10.1021/jm070681+	Unchecked	4
21568323	10.1021/jm200199r	Unchecked	3
21568323	10.1021/jm200199r	Cystic fibrosis transmembrane conductance regulator	2
21568323	10.1021/jm200199r	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine