Compound Detail

CHEMBL221765

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COC(=O)c1[nH]c2ccc(OC)cc2c1Sc1cc(OC)c(OC)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL221765
Phase	Preclinical
Structure Type	MOL
InChI Key	ACDKXOCMVBVHIC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

403.5

MW (Da)

4.14

ALogP

HBA

HBD

79.0

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.89	7.89	13.0	3
Tubulin CHEMBL2095182	IC50	5.7	5.7	2000.0	2
Unchecked CHEMBL612545	IC50	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	13.0	nM	7.89	Growth inhibition of human MCF7 cells assessed as G2/M DNA content after 48 hrs	15566282
MCF7	IC50	=	13.0	nM	7.89	Antiproliferative activity against human MCF7 cells	19743863
MCF7	IC50	=	13.0	nM	7.89	Cytotoxicity against human MCF7 cells assessed as growth inhibition after 72 hrs...	26132075
Tubulin	IC50	=	2000.0	nM	5.7	Inhibition of tubulin polymerization	15566282
Unchecked	IC50	=	2000.0	nM	5.7	Inhibition of tubulin polymerization	19743863
Tubulin	IC50	=	2000.0	nM	5.7	Inhibition of MAP-rich tubulin (unknown origin) assembly measured every 30 secs ...	26132075

PubMed	DOI	Target Context	# Activities
15566282	10.1021/jm049360d	Tubulin	3
26132075	10.1021/acs.jmedchem.5b00310	Tubulin	2
15566282	10.1021/jm049360d	MCF7	1
19743863	10.1021/jm900476c	MCF7	1
19743863	10.1021/jm900476c	Unchecked	1
26132075	10.1021/acs.jmedchem.5b00310	MCF7	1

Data from ChEMBL 36 via Core Engine