Compound Detail

CHEMBL3809552

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CC(C)=CCc1c(O)cc2occ(-c3ccc(O)c(O)c3)c(=O)c2c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3809552
Phase	Preclinical
Structure Type	MOL
InChI Key	URGGLJWRKAXLOT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

354.4

MW (Da)

3.79

ALogP

HBA

HBD

111.1

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 4 meas. best 5.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.22	5.22	6000.0	1
MCF7 CHEMBL387	IC50	5.16	5.16	7000.0	1
SW480 CHEMBL612544	IC50	4.92	4.92	12000.0	1
A549 CHEMBL392	IC50	4.69	4.69	20300.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	6000.0	nM	5.22	Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a...	26841168
MCF7	IC50	=	7000.0	nM	5.16	Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af...	26841168
SW480	IC50	=	12000.0	nM	4.92	Cytotoxicity against human SW480 cells assessed as reduction in cell viability a...	26841168
A549	IC50	=	20300.0	nM	4.69	Cytotoxicity against human A549 cells assessed as reduction in cell viability af...	26841168

PubMed	DOI	Target Context	# Activities
26841168	10.1021/acs.jnatprod.5b00877	HepG2	1
26841168	10.1021/acs.jnatprod.5b00877	SW480	1
26841168	10.1021/acs.jnatprod.5b00877	A549	1
26841168	10.1021/acs.jnatprod.5b00877	MCF7	1

Data from ChEMBL 36 via Core Engine