Compound Detail

CHEMBL411450

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COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1c(-c2cccc(C(F)(F)F)c2)nc2sccn12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL411450
Phase	Preclinical
Structure Type	MOL
InChI Key	JIJDGBXYAHKPFF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

491.5

MW (Da)

4.66

ALogP

HBA

HBD

81.9

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

EC50 1 meas. best 6.51

IC50 1 meas. best 7.44

Kd 1 meas. best 5.55

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	7.44	7.44	36.0	1
Unchecked CHEMBL612545	EC50	6.51	6.51	310.0	1
Unchecked CHEMBL612545	Kd	5.55	5.55	2800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	36.0	nM	7.44	Negative ionotropic activity in potassium depolarized guinea pig longitudinal sm...	21568323
Unchecked	EC50	=	310.0	nM	6.51	Inotropic activity at L type calcium channel in guinea pig left atrium assessed ...	18303827
Unchecked	Kd	=	2800.0	nM	5.55	Binding affinity to CFTR F508 deletion mutant expressed in forskolin-stimulated ...	21568323

PubMed	DOI	Target Context	# Activities
18303827	10.1021/jm070681+	Unchecked	5
21568323	10.1021/jm200199r	Unchecked	3
21568323	10.1021/jm200199r	Cystic fibrosis transmembrane conductance regulator	2
21568323	10.1021/jm200199r	NON-PROTEIN TARGET	2

Data from ChEMBL 36 via Core Engine