Compound Detail

CHEMBL2316151

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COc1cc(/C=C2\CCC/C(=C\c3ccc(O)c(O)c3)C2=O)cc(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2316151
Phase	Preclinical
Structure Type	MOL
InChI Key	NXLXNLATMMPUNC-GONBZBRSSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

366.4

MW (Da)

4.34

ALogP

HBA

HBD

76.0

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 6.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	6.4	6.385	400.0	2
NON-PROTEIN TARGET CHEMBL3879801	IC50	6.15	6.15	710.0	1
HepG2 CHEMBL395	IC50	6.0	6.0	1010.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	400.0	nM	6.4	Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin)...	23245570
Epidermal growth factor receptor	IC50	=	430.0	nM	6.37	Time-Resolved Fluorescence Assay: The kinase activity of EGFR was detected accor...	-
NON-PROTEIN TARGET	IC50	=	710.0	nM	6.15	Antiproliferative activity against human A16-F10 cells after 48 hrs by MTT assay	23245570
HepG2	IC50	=	1010.0	nM	6.0	Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay	23245570

PubMed	DOI	Target Context	# Activities
23245570	10.1016/j.bmc.2012.11.031	HepG2	14
23245570	10.1016/j.bmc.2012.11.031	Epidermal growth factor receptor	1
23245570	10.1016/j.bmc.2012.11.031	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine