Compound Detail

CHEMBL2316156

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COc1ccc(/C=C2\CCC/C(=C\c3cc(OC)cc(OC)c3)C2=O)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2316156
Phase	Preclinical
Structure Type	MOL
InChI Key	LTOWOGNRZKLJPH-GDAWTGGTSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

364.4

MW (Da)

4.93

ALogP

HBA

HBD

44.8

PSA (Å²)

0.71

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 4.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	4.73	4.73	18600.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.49	4.49	32650.0	1
HepG2 CHEMBL395	IC50	4.24	4.24	58070.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	18600.0	nM	4.73	Inhibition of EGFR cytoplasmic domain (amino acids 645 to 1186) (unknown origin)...	23245570
NON-PROTEIN TARGET	IC50	=	32650.0	nM	4.49	Antiproliferative activity against human A16-F10 cells after 48 hrs by MTT assay	23245570
HepG2	IC50	=	58070.0	nM	4.24	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	Epidermal growth factor receptor	1
23245570	10.1016/j.bmc.2012.11.031	NON-PROTEIN TARGET	1
23245570	10.1016/j.bmc.2012.11.031	HepG2	1
28340987	10.1016/j.bmc.2016.10.022	NON-PROTEIN TARGET	1
28340987	10.1016/j.bmc.2016.10.022	Mus musculus	1

Data from ChEMBL 36 via Core Engine