Compound Detail

CHEMBL475165

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CCOc1cc(C(CS(C)(=O)=O)N2C(=O)c3cccc(NC(C)=O)c3C2=O)ccc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL475165
Phase	Preclinical
Structure Type	MOL
InChI Key	IMOZEMNVLZVGJZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

460.5

MW (Da)

2.43

ALogP

HBA

HBD

119.1

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 7.13

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	7.13	7.13	74.0	1
Phosphodiesterase 4 CHEMBL2093863	IC50	7.09	7.09	82.0	1
PBMC CHEMBL613107	IC50	6.72	6.72	190.0	1
Blood CHEMBL613416	IC50	6.36	6.36	440.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	74.0	nM	7.13	Inhibition of PDE4D expressed in human U-937 cells using cAMP as substrate	35188767
Phosphodiesterase 4	IC50	=	82.0	nM	7.09	Inhibition of human PDE4	19256507
PBMC	IC50	=	190.0	nM	6.72	Inhibition of TNFalpha production in LPS-stimulated human PBMC preincubated befo...	19256507
Blood	IC50	=	440.0	nM	6.36	Inhibition of TNFalpha production in LPS-stimulated human whole blood preincubat...	19256507

PubMed	DOI	Target Context	# Activities
35188767	10.1021/acs.jmedchem.1c02058	Mus musculus	4
35188767	10.1021/acs.jmedchem.1c02058	RAW264.7	2
19256507	10.1021/jm900210d	Phosphodiesterase 4	1
19256507	10.1021/jm900210d	PBMC	1
19256507	10.1021/jm900210d	Blood	1
35188767	10.1021/acs.jmedchem.1c02058	3',5'-cyclic-AMP phosphodiesterase 4D	1

Data from ChEMBL 36 via Core Engine