Compound Detail

CHEMBL202029

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CCOC(=O)c1[nH]c2ccccc2c1Sc1cc(OC)c(OC)c(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL202029
Phase	Preclinical
Structure Type	MOL
InChI Key	BGKNFCNDXMFMQW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

387.5

MW (Da)

4.52

ALogP

HBA

HBD

69.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	7.4	7.4	40.0	3
SCLC CHEMBL612541	IC50	7.08	7.08	84.0	1
Tubulin CHEMBL2095182	IC50	5.54	5.54	2900.0	1
Unchecked CHEMBL612545	IC50	5.54	5.54	2900.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	40.0	nM	7.4	Inhibition of growth of MCF7 cells	16451061
MCF7	IC50	=	40.0	nM	7.4	Growth inhibition of human MCF7 cells after 48 hrs by sulforhodamine B assay	19601594
MCF7	IC50	=	40.0	nM	7.4	Growth inhibition of human MCF7 cells after 96 hrs	22044164
SCLC	IC50	=	84.0	nM	7.08	Inhibition of growth of SCLC cells	16451061
Tubulin	IC50	=	2900.0	nM	5.54	Inhibition of tubulin polymerization	16451061
Unchecked	IC50	=	2900.0	nM	5.54	Inhibition of tubulin polymerization after 20 mins by spectrophotometry	19601594
Unchecked	IC50	=	2900.0	nM	5.54	Inhibition of tubulin polymerization after 15 mins preincubation measured after ...	22044164

PubMed	DOI	Target Context	# Activities
16451061	10.1021/jm050809s	Tubulin	2
19601594	10.1021/jm900016t	Unchecked	2
22044164	10.1021/jm2012886	Unchecked	2
16451061	10.1021/jm050809s	MCF7	1
16451061	10.1021/jm050809s	SCLC	1
19601594	10.1021/jm900016t	MCF7	1
22044164	10.1021/jm2012886	HeLa	1
22044164	10.1021/jm2012886	MCF7	1
22044164	10.1021/jm2012886	Liver microsomes	1
22044164	10.1021/jm2012886	Liver	1
22044164	10.1021/jm2012886	No relevant target	1

Data from ChEMBL 36 via Core Engine