Compound Detail

CHEMBL4756307

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COc1cc2c(cc1OC)-c1cc(OCCOc3ccccc3)nc(=O)n1CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4756307
Phase	Preclinical
Structure Type	MOL
InChI Key	AGXAMDRPQQZKNR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

394.4

MW (Da)

2.94

ALogP

HBA

HBD

71.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.2

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
G-protein coupled receptor 84 CHEMBL3714079	IC50	7.2	7.2	63.0	1
Unchecked CHEMBL612545	IC50	6.89	6.89	128.0	1
3',5'-cyclic-AMP phosphodiesterase 4A CHEMBL254	IC50	5.67	5.67	2115.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
G-protein coupled receptor 84	IC50	=	63.0	nM	7.2	Antagonist activity at recombinant human GPR84 stably overexpressed in HEK293T c...	32902984
Unchecked	IC50	=	128.0	nM	6.89	Inhibition of embelin-induced migration of human neutrophils preincubated for 30...	32902984
3',5'-cyclic-AMP phosphodiesterase 4A	IC50	=	2115.0	nM	5.67	Inhibition of recombinant human PDE4A overexpressed in HEK293 cells assessed as ...	32902984

PubMed	DOI	Target Context	# Activities
32902984	10.1021/acs.jmedchem.0c00272	Unchecked	2
32902984	10.1021/acs.jmedchem.0c00272	G-protein coupled receptor 84	1
32902984	10.1021/acs.jmedchem.0c00272	3',5'-cyclic-AMP phosphodiesterase 4A	1
32902984	10.1021/acs.jmedchem.0c00272	No relevant target	1

Data from ChEMBL 36 via Core Engine