Compound Detail

CHEMBL31743

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CCCCc1nc(N2CCc3ccccc3C2)c2sccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL31743
Phase	Preclinical
Structure Type	MOL
InChI Key	JYLSTYNCFFFRAP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

323.5

MW (Da)

4.60

ALogP

HBA

HBD

29.0

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 4 CHEMBL2094267	IC50	5.64	5.64	2300.0	1
Phosphodiesterase 4 CHEMBL2093863	IC50	5.57	5.57	2700.0	2
Phosphodiesterase 3 CHEMBL2094125	IC50	4.36	4.36	44000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 4	IC50	=	2300.0	nM	5.64	Affinity for the high affinity rolipram binding site of phosphodiesterase (PDE I...	9767640
Phosphodiesterase 4	IC50	=	2700.0	nM	5.57	Inhibitory activity against phosphodiesterase 4 isolated from guinea pig ventric...	9767640
Phosphodiesterase 4	IC50	=	2700.0	nM	5.57	Inhibitory activity against (PDE IV) phosphodiesterase IV in guinea pig articula...	12668000
Phosphodiesterase 3	IC50	=	44000.0	nM	4.36	Inhibitory activity against cGMP inhibited Phosphodiesterase 3, isolated from gu...	9767640

PubMed	DOI	Target Context	# Activities
9767640	10.1021/jm981012m	Phosphodiesterase 4	3
9767640	10.1021/jm981012m	Phosphodiesterase 3	1
12668000	10.1016/s0960-894x(03)00172-0	Phosphodiesterase 4	1

Data from ChEMBL 36 via Core Engine