Compound Detail

CHEMBL387717

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COc1cc(C(=O)c2c(N)sc3cc(C)ccc23)cc(OC)c1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL387717
Phase	Preclinical
Structure Type	MOL
InChI Key	VDDUJFBQZCLKRC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

357.4

MW (Da)

4.05

ALogP

HBA

HBD

70.8

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 10.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
FM3A CHEMBL614297	IC50	10.05	10.05	0.1	1
CCRF-CEM CHEMBL382	IC50	9.28	9.28	0.5	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	9.16	9.14	0.7	2
Unchecked CHEMBL612545	IC50	6.12	5.08	760.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
FM3A	IC50	=	0.09	nM	10.05	Antiproliferative effect against mouse FM3A cells after 2 days	17419607
CCRF-CEM	IC50	=	0.52	nM	9.28	Antiproliferative effect against human CEM cells after 3 days	17419607
NON-PROTEIN TARGET	IC50	=	0.69	nM	9.16	Antiproliferative effect against human Molt4/C8 cells after 3 days	17419607
NON-PROTEIN TARGET	IC50	=	0.76	nM	9.12	Antiproliferative effect against mouse L210 cells after 2 days	17419607
Unchecked	IC50	=	760.0	nM	6.12	Inhibition of bovine brain tubulin polymerization	17419607
Unchecked	IC50	=	91000.0	nM	4.04	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