Compound Detail

CHEMBL2172731

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COc1ccc(/C=N/N(C)C(=O)c2ccccc2)cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2172731
Phase	Preclinical
Structure Type	MOL
InChI Key	ZKKIMIBBUMDNHP-LDADJPATSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

298.3

MW (Da)

2.81

ALogP

HBA

HBD

51.1

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.85

EC50 1 meas. best 5.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288	IC50	6.85	6.85	140.0	1
Unchecked CHEMBL612545	IC50	6.85	5.78	140.0	2
PBMC CHEMBL613107	EC50	5.76	5.76	1750.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
3',5'-cyclic-AMP phosphodiesterase 4D	IC50	=	140.0	nM	6.85	Inhibition of human recombinant PDE4D	22891752
Unchecked	IC50	=	140.0	nM	6.85	Inhibition of bovine PDE4 using [3H]cAMP as substrate	22891752
PBMC	EC50	=	1750.0	nM	5.76	Antiinflammatory activity in human PBMC assessed as inhibition of LPS-induced TN...	22891752
Unchecked	IC50	=	19600.0	nM	4.71	Inhibition of bovine PDE3 using [3H]cAMP as substrate	22891752

PubMed	DOI	Target Context	# Activities
22891752	10.1021/jm300514y	Unchecked	7
22891752	10.1021/jm300514y	Mus musculus	6
22891752	10.1021/jm300514y	PBMC	2
22891752	10.1021/jm300514y	3',5'-cyclic-AMP phosphodiesterase 4D	1
22891752	10.1021/jm300514y	cGMP-dependent 3',5'-cyclic phosphodiesterase	1

Data from ChEMBL 36 via Core Engine