Compound Detail

CHEMBL196754

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COc1ccc2c(c1)NC(=O)/C2=C/c1ccc(O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL196754
Phase	Preclinical
Structure Type	MOL
InChI Key	PBLOJPUYFVSJDO-RIYZIHGNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

267.3

MW (Da)

2.89

ALogP

HBA

HBD

58.6

PSA (Å²)

0.82

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
MCF7 CHEMBL387	IC50	6.64	6.64	230.0	1
PC-3 CHEMBL390	IC50	6.19	6.19	640.0	1
MDA-MB-231 CHEMBL400	IC50	5.58	5.58	2600.0	1
Tubulin CHEMBL2111354	IC50	4.75	4.75	18000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
MCF7	IC50	=	230.0	nM	6.64	Antiproliferative activity against estrogen-dependent breast cancer MCF7 cell li...	16213720
PC-3	IC50	=	640.0	nM	6.19	Antiproliferative activity against androgen-independent prostate cancer PC3 cell...	16213720
MDA-MB-231	IC50	=	2600.0	nM	5.58	Antiproliferative activity against estrogen-independent breast cancer MDA-MB-231...	16213720
Tubulin	IC50	=	18000.0	nM	4.75	Inhibition of porcine brain tubulin polymerization by GTP-induced assembly	16213720

PubMed	DOI	Target Context	# Activities
16213720	10.1016/j.bmcl.2005.09.001	PC-3	1
16213720	10.1016/j.bmcl.2005.09.001	MCF7	1
16213720	10.1016/j.bmcl.2005.09.001	MDA-MB-231	1
16213720	10.1016/j.bmcl.2005.09.001	Tubulin	1

Data from ChEMBL 36 via Core Engine