Compound Detail

CHEMBL6047592

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CCC(c1ccc(C(F)(F)F)c(F)c1)n1nc(CO)c2c(=O)[nH]c(N(C)C)nc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6047592
Phase	Preclinical
Structure Type	MOL
InChI Key	VJSJYJWRVYBJLO-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

413.4

MW (Da)

2.84

ALogP

HBA

HBD

87.0

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

Ki 8 meas. best 10.26

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	10.26	9.405	0.1	4
cGMP-dependent 3',5'-cyclic phosphodiesterase CHEMBL2652	Ki	10.24	9.5125	0.1	4

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.055	nM	10.26	Lab B PDE2 assay: Performed by Lab B. The activity of the compounds in accordanc...	-
cGMP-dependent 3',5'-cyclic phosphodiesterase	Ki	=	0.057	nM	10.24	Lab B PDE2 assay: Performed by Lab B. The activity of the compounds in accordanc...	-
cGMP-dependent 3',5'-cyclic phosphodiesterase	Ki	=	0.11	nM	9.96	Lab B PDE2 assay: Performed by Lab B. The activity of the compounds in accordanc...	-
Unchecked	Ki	=	0.13	nM	9.89	Lab B PDE2 assay: Performed by Lab B. The activity of the compounds in accordanc...	-
cGMP-dependent 3',5'-cyclic phosphodiesterase	Ki	=	0.84	nM	9.08	Lab B PDE2 assay: Performed by Lab B. The activity of the compounds in accordanc...	-
Unchecked	Ki	=	1.1	nM	8.96	Lab B PDE2 assay: Performed by Lab B. The activity of the compounds in accordanc...	-
cGMP-dependent 3',5'-cyclic phosphodiesterase	Ki	=	1.7	nM	8.77	Lab B PDE2 assay: Performed by Lab B. The activity of the compounds in accordanc...	-
Unchecked	Ki	=	3.1	nM	8.51	Lab B PDE2 assay: Performed by Lab B. The activity of the compounds in accordanc...	-

Data from ChEMBL 36 via Core Engine