Compound Detail

CHEMBL227656

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COc1ccc2c(C(=O)c3cc(OC)c(OC)c(OC)c3)c(N)sc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL227656
Phase	Preclinical
Structure Type	MOL
InChI Key	VJTHKHCHTCXNAV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

373.4

MW (Da)

3.75

ALogP

HBA

HBD

80.0

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 8.39

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.39	8.375	4.1	2
CCRF-CEM CHEMBL382	IC50	8.35	8.35	4.5	1
FM3A CHEMBL614297	IC50	8.32	8.32	4.8	1
Unchecked CHEMBL612545	IC50	5.75	4.965	1800.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	4.1	nM	8.39	Antiproliferative effect against human Molt4/C8 cells after 3 days	17419607
NON-PROTEIN TARGET	IC50	=	4.4	nM	8.36	Antiproliferative effect against mouse L210 cells after 2 days	17419607
CCRF-CEM	IC50	=	4.5	nM	8.35	Antiproliferative effect against human CEM cells after 3 days	17419607
FM3A	IC50	=	4.8	nM	8.32	Antiproliferative effect against mouse FM3A cells after 2 days	17419607
Unchecked	IC50	=	1800.0	nM	5.75	Inhibition of bovine brain tubulin polymerization	17419607
Unchecked	IC50	=	66000.0	nM	4.18	Displacement of [3H]colchicine from bovine brain tubulin at 1 uM	17419607

PubMed	DOI	Target Context	# Activities
17419607	10.1021/jm070050f	NON-PROTEIN TARGET	2
17419607	10.1021/jm070050f	Unchecked	2
17419607	10.1021/jm070050f	K562	2
17419607	10.1021/jm070050f	FM3A	1
17419607	10.1021/jm070050f	CCRF-CEM	1

Data from ChEMBL 36 via Core Engine