Compound Detail

CHEMBL3354182

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CCn1c(NC2CCCC2)nc2c(N3CCN(C(=O)OC(C)(C)C)CC3=O)csc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3354182
Phase	Preclinical
Structure Type	MOL
InChI Key	MRXRVJQSSLSKLK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

461.6

MW (Da)

3.42

ALogP

HBA

HBD

96.8

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.92

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A CHEMBL3012	IC50	7.92	7.92	12.0	1
Lymphocyte CHEMBL612599	IC50	5.52	5.52	3000.0	1
3',5'-cyclic-AMP phosphodiesterase 4B CHEMBL275	IC50	5.48	5.48	3300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
High affinity 3',5'-cyclic-AMP phosphodiesterase 7A	IC50	=	12.0	nM	7.92	Inhibition of human PDE7A1 expressed in insect cells assessed as inhibition of [...	25383422
Lymphocyte	IC50	=	3000.0	nM	5.52	Inhibition of IL2 production in activated mouse lymphocytes after 3 hrs by ELISA	25383422
3',5'-cyclic-AMP phosphodiesterase 4B	IC50	=	3300.0	nM	5.48	Inhibition of human PDE4B1 expressed in insect cells assessed as inhibition of [...	25383422

PubMed	DOI	Target Context	# Activities
25383422	10.1021/jm5008215	High affinity 3',5'-cyclic-AMP phosphodiesterase 7A	1
25383422	10.1021/jm5008215	3',5'-cyclic-AMP phosphodiesterase 4B	1
25383422	10.1021/jm5008215	Lymphocyte	1
25383422	10.1021/jm5008215	Unchecked	1

Data from ChEMBL 36 via Core Engine