Compound Detail

CHEMBL182906

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COc1cc(O)cc(CCc2cccc(O)c2)c1Cc1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL182906
Phase	Preclinical
Structure Type	MOL
InChI Key	GSRRYHALFWAEMW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

350.4

MW (Da)

4.19

ALogP

HBA

HBD

69.9

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 5 meas. best 5.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.77	5.66	1700.0	2
Beta tubulin CHEMBL3186	IC50	5.0	5.0	10000.0	1
CCRF-CEM CHEMBL382	IC50	4.36	4.36	43360.0	1
ADR5000 cell line CHEMBL614266	IC50	4.22	4.22	60420.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	1700.0	nM	5.77	Antiinflammatory activity in human neutrophils assessed as inhibition of FMLP/cy...	27525452
NON-PROTEIN TARGET	IC50	=	2800.0	nM	5.55	Antiinflammatory activity in human neutrophils assessed as inhibition of fMLP/CB...	27525452
Beta tubulin	IC50	=	10000.0	nM	5.0	Inhibition of tubulin polymerization interacting at the colchicine binding site.	15686910
CCRF-CEM	IC50	=	43360.0	nM	4.36	Cytotoxicity against human CCRF-CEM cells assessed as inhibition of cell growth ...	36538372
ADR5000 cell line	IC50	=	60420.0	nM	4.22	Cytotoxicity against human CEM/ADR5000 cells overexpressing P-gp assessed as inh...	36538372

PubMed	DOI	Target Context	# Activities
27525452	10.1021/acs.jnatprod.6b00118	NON-PROTEIN TARGET	2
36538372	10.1021/acs.jnatprod.2c00830	Unchecked	2
15686910	10.1016/j.bmcl.2004.12.026	Beta tubulin	1
36538372	10.1021/acs.jnatprod.2c00830	CCRF-CEM	1
36538372	10.1021/acs.jnatprod.2c00830	ADR5000 cell line	1

Data from ChEMBL 36 via Core Engine