Compound Detail

CHEMBL381787

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL381787
Phase	Preclinical
Structure Type	MOL
InChI Key	GQJKRWKGADIASY-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.9

MW (Da)

5.18

ALogP

HBA

HBD

69.8

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SCLC CHEMBL612541	IC50	7.03	7.03	93.0	1
MCF7 CHEMBL387	IC50	6.96	6.96	110.0	2
Tubulin CHEMBL2095182	IC50	5.66	5.66	2200.0	1
Unchecked CHEMBL612545	IC50	5.66	5.66	2200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SCLC	IC50	=	93.0	nM	7.03	Inhibition of growth of SCLC cells	16451061
MCF7	IC50	=	110.0	nM	6.96	Inhibition of growth of MCF7 cells	16451061
MCF7	IC50	=	110.0	nM	6.96	Growth inhibition of human MCF7 cells after 48 hrs by sulforhodamine B assay	19601594
Tubulin	IC50	=	2200.0	nM	5.66	Inhibition of tubulin polymerization	16451061
Unchecked	IC50	=	2200.0	nM	5.66	Inhibition of tubulin polymerization after 20 mins by spectrophotometry	19601594

PubMed	DOI	Target Context	# Activities
16451061	10.1021/jm050809s	Tubulin	2
19601594	10.1021/jm900016t	Unchecked	2
16451061	10.1021/jm050809s	MCF7	1
16451061	10.1021/jm050809s	SCLC	1
19601594	10.1021/jm900016t	MCF7	1

Data from ChEMBL 36 via Core Engine