Compound Detail

CHEMBL498107

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C=C(c1ccc(OC)c(O)c1)c1cc(OC)c2c(c1)OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL498107
Phase	Preclinical
Structure Type	MOL
InChI Key	GKGSMFVEQZITPG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

300.3

MW (Da)

3.20

ALogP

HBA

HBD

57.1

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	7.5	7.5	32.0	1
K562 CHEMBL385	IC50	7.42	7.42	38.0	1
HCT-116 CHEMBL394	IC50	7.42	7.42	38.0	1
MDA-MB-231 CHEMBL400	IC50	7.32	7.32	48.0	1
Unchecked CHEMBL612545	IC50	5.47	5.47	3400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	32.0	nM	7.5	Cytotoxicity against human H1299 cells after 72 hrs	19530698
HCT-116	IC50	=	38.0	nM	7.42	Cytotoxicity against human HCT116 cells after 72 hrs	19530698
K562	IC50	=	38.0	nM	7.42	Cytotoxicity against human K562 cells after 72 hrs	19530698
MDA-MB-231	IC50	=	48.0	nM	7.32	Cytotoxicity against human MDA-MB-231 cells after 72 hrs	19530698
Unchecked	IC50	=	3400.0	nM	5.47	Inhibition of tubulin polymerization assessed as blockade of microtubule assembl...	19530698

PubMed	DOI	Target Context	# Activities
19530698	10.1021/jm900321u	HCT-116	1
19530698	10.1021/jm900321u	K562	1
19530698	10.1021/jm900321u	NON-PROTEIN TARGET	1
19530698	10.1021/jm900321u	MDA-MB-231	1
19530698	10.1021/jm900321u	Unchecked	1

Data from ChEMBL 36 via Core Engine