Compound Detail

CHEMBL478886

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COc1cc(C=O)c(-c2cc3c(cc2C=O)OCO3)c(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL478886
Phase	Preclinical
Structure Type	MOL
InChI Key	FJLHCTMEPFHZJN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

344.3

MW (Da)

2.73

ALogP

HBA

HBD

80.3

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
DU-145 CHEMBL613508	IC50	5.44	5.44	3660.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.39	5.39	4100.0	1
KB CHEMBL398	IC50	4.8	4.8	15700.0	1
A549 CHEMBL392	IC50	4.7	4.7	20200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
DU-145	IC50	=	3660.0	nM	5.44	Cytotoxicity against human DU145 cells assessed as reduction of cell growth by S...	18782668
NON-PROTEIN TARGET	IC50	=	4100.0	nM	5.39	Cytotoxicity against drug-resistant human KB-VIN cells assessed as reduction of ...	18782668
KB	IC50	=	15700.0	nM	4.8	Cytotoxicity against human KB cells assessed as reduction of cell growth by SRB ...	18782668
A549	IC50	=	20200.0	nM	4.7	Cytotoxicity against human A549 cells assessed as reduction of cell growth by SR...	18782668

PubMed	DOI	Target Context	# Activities
18782668	10.1016/j.bmcl.2008.08.050	DU-145	1
18782668	10.1016/j.bmcl.2008.08.050	A549	1
18782668	10.1016/j.bmcl.2008.08.050	KB	1
18782668	10.1016/j.bmcl.2008.08.050	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine