Compound Detail

CHEMBL1165326

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COc1cc(/C=C/C(=O)c2c(OC)cc(O)c(CC=C(C)C)c2O)ccc1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1165326
Phase	Preclinical
Structure Type	MOL
InChI Key	DBKNCZHFQQYVGW-JXMROGBWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

384.4

MW (Da)

4.23

ALogP

HBA

HBD

96.2

PSA (Å²)

0.38

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.98

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HeLa CHEMBL399	IC50	4.98	4.725	10400.0	2
A549 CHEMBL392	IC50	4.93	4.93	11800.0	1
HepG2 CHEMBL395	IC50	4.66	4.66	21700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HeLa	IC50	=	10400.0	nM	4.98	Cytotoxicity against human HeLa cells after 72 hrs by MTT assay	20153559
A549	IC50	=	11800.0	nM	4.93	Cytotoxicity against human A549 cells assessed as inhibition of cell proliferati...	25629304
HepG2	IC50	=	21700.0	nM	4.66	Cytotoxicity against human HepG2 cells assessed as inhibition of cell proliferat...	25629304
HeLa	IC50	=	33800.0	nM	4.47	Cytotoxicity against human HeLa cells assessed as inhibition of cell proliferati...	25629304

PubMed	DOI	Target Context	# Activities
20153559	10.1016/j.ejmech.2010.01.060	HeLa	1
20153559	10.1016/j.ejmech.2010.01.060	No relevant target	1
20153559	10.1016/j.ejmech.2010.01.060	NON-PROTEIN TARGET	1
20153559	10.1016/j.ejmech.2010.01.060	ADMET	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