Compound Detail

CHEMBL3646899

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COc1cc(Cn2c(=O)c3cc(OC(CF)CF)ccc3n(C3CCN(C=O)CC3)c2=O)ccc1OCC(=O)N1CCCCC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3646899
Phase	Preclinical
Structure Type	MOL
InChI Key	BBHYMAIPZZCFDD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

628.7

MW (Da)

3.09

ALogP

HBA

HBD

112.3

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 7 CHEMBL2111411	IC50	7.34	7.34	46.0	1
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A CHEMBL3012	IC50	7.34	7.34	46.0	1
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A CHEMBL4640	IC50	6.41	6.41	390.0	1
Unchecked CHEMBL612545	IC50	6.41	6.41	390.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A	IC50	=	46.0	nM	7.34	Enzymatic Assay: The assay is carried out in 1.5 ml Eppendorf tubes comprising 4...	-
Phosphodiesterase 7	IC50	=	46.0	nM	7.34	Inhibition of PDE7 (unknown origin) by fluorescent based assay	36796299
High affinity cAMP-specific and IBMX-insensitive 3',5'-cyclic phosphodiesterase 8A	IC50	=	390.0	nM	6.41	Enzymatic Assay: By using for PDE8 an enzymatic assay equivalent to that describ...	-
Unchecked	IC50	=	390.0	nM	6.41	Inhibition of PDE8 (unknown origin) by fluorescent based assay	36796299

PubMed	DOI	Target Context	# Activities
36796299	10.1016/j.ejmech.2023.115194	Phosphodiesterase 7	1
36796299	10.1016/j.ejmech.2023.115194	Unchecked	1

Data from ChEMBL 36 via Core Engine