Compound Detail

CHEMBL467145

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COc1cc(O)c(CC=C(C)C)c(O)c1C(=O)/C=C/c1ccc(O)c(O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL467145
Phase	Preclinical
Structure Type	MOL
InChI Key	UKCUPLJEPRPNGM-RMKNXTFCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

370.4

MW (Da)

3.92

ALogP

HBA

HBD

107.2

PSA (Å²)

0.27

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	5.6	5.01	2500.0	2
HepG2 CHEMBL395	IC50	4.82	4.82	15200.0	1
A549 CHEMBL392	IC50	4.79	4.79	16100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	2500.0	nM	5.6	Cytotoxicity against human HeLa cells by MTT assay	18343123
HepG2	IC50	=	15200.0	nM	4.82	Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat...	25629304
A549	IC50	=	16100.0	nM	4.79	Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati...	25629304
HeLa	IC50	=	38100.0	nM	4.42	Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati...	25629304

PubMed	DOI	Target Context	# Activities
18343123	10.1016/j.bmc.2008.02.079	HeLa	1
18343123	10.1016/j.bmc.2008.02.079	NON-PROTEIN TARGET	1
20153559	10.1016/j.ejmech.2010.01.060	ADMET	1
20153559	10.1016/j.ejmech.2010.01.060	NON-PROTEIN TARGET	1
25629304	10.1021/jm5016507	HeLa	1
25629304	10.1021/jm5016507	A549	1
25629304	10.1021/jm5016507	HepG2	1

Data from ChEMBL 36 via Core Engine