Compound Detail

CHEMBL88475

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CCOc1cc(C(CC(=O)OC)N2C(=O)c3ccccc3C2=O)ccc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL88475
Phase	Preclinical
Structure Type	MOL
InChI Key	LKZVGVHQSZSUFD-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.4

MW (Da)

2.99

ALogP

HBA

HBD

82.1

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.66

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Phosphodiesterase 4 CHEMBL2093863	IC50	6.66	6.65	220.0	2
PBMC CHEMBL613107	IC50	6.16	6.16	700.0	2
Blood CHEMBL613416	IC50	5.4	5.4	4000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Phosphodiesterase 4	IC50	=	220.0	nM	6.66	Inhibition of human PDE4	19256507
Phosphodiesterase 4	IC50	=	230.0	nM	6.64	Inhibition of PDE4 enzyme from U937 cells	9873600
PBMC	IC50	=	700.0	nM	6.16	Inhibition of LPS stimulated Tumor Necrosis Factor-alpha (TNF-alpha) release by ...	9873600
PBMC	IC50	=	700.0	nM	6.16	Inhibition of TNFalpha production in LPS-stimulated human PBMC preincubated befo...	19256507
Blood	IC50	=	4000.0	nM	5.4	Inhibition of TNFalpha production in LPS-stimulated human whole blood preincubat...	19256507

PubMed	DOI	Target Context	# Activities
9873600	10.1016/s0960-894x(98)00475-2	PBMC	1
9873600	10.1016/s0960-894x(98)00475-2	Phosphodiesterase 4	1
19256507	10.1021/jm900210d	Phosphodiesterase 4	1
19256507	10.1021/jm900210d	PBMC	1
19256507	10.1021/jm900210d	Blood	1

Data from ChEMBL 36 via Core Engine