Compound Detail

CHEMBL140363

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COc1cccc(C(=O)c2cc3cc(OC)ccc3[nH]2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL140363
Phase	Preclinical
Structure Type	MOL
InChI Key	SMIWRPKOZOIKAQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

281.3

MW (Da)

3.42

ALogP

HBA

HBD

51.3

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 7.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
U373 MG CHEMBL615024	IC50	7.97	7.76	10.7	2
HeLa CHEMBL399	IC50	7.96	7.96	11.0	1
SK-OV-3 CHEMBL614925	IC50	7.96	7.96	11.0	1
Tubulin beta chain CHEMBL3394	IC50	6.28	6.28	530.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
U373 MG	IC50	=	10.7	nM	7.97	Cell cycle arrest activity against U373 astrocytoma cells.	11741473
HeLa	IC50	=	11.0	nM	7.96	In vitro inhibitory activity against HeLa/KB cells using XTT proliferation assay...	11741473
SK-OV-3	IC50	=	11.0	nM	7.96	In vitro inhibitory activity against SK-OV-3 cells using XTT proliferation assay...	11741473
U373 MG	IC50	=	28.0	nM	7.55	Cytotoxicity against U373 astrocytoma cells.	11741473
Tubulin beta chain	IC50	=	530.0	nM	6.28	Inhibition of tubulin polymerization.	11741473

PubMed	DOI	Target Context	# Activities
11741473	10.1021/jm010940+	U373 MG	2
11741473	10.1021/jm010940+	Tubulin beta chain	1
11741473	10.1021/jm010940+	HeLa	1
11741473	10.1021/jm010940+	SK-OV-3	1
11741473	10.1021/jm010940+	Tumor Cell line	1

Data from ChEMBL 36 via Core Engine