Compound Detail

CHEMBL3327346

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

O=C(/C=C/c1cc(O)c(O)c(Br)c1)OCCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3327346
Phase	Preclinical
Structure Type	MOL
InChI Key	MWYDWCZNIJRXKU-VOTSOKGWSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

363.2

MW (Da)

3.66

ALogP

HBA

HBD

66.8

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.35

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
HepG2 CHEMBL395	IC50	5.35	5.35	4440.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.17	5.12	6750.0	2
BeWo CHEMBL614525	IC50	5.08	5.08	8240.0	1
HeLa CHEMBL399	IC50	4.76	4.76	17520.0	1
SiHa CHEMBL612542	IC50	4.54	4.54	28490.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
HepG2	IC50	=	4440.0	nM	5.35	Antitumor activity against human HepG2 cells assessed as inhibition of cell grow...	25160837
NON-PROTEIN TARGET	IC50	=	6750.0	nM	5.17	Antitumor activity against human SGC7901 cells assessed as inhibition of cell gr...	25160837
BeWo	IC50	=	8240.0	nM	5.08	Antitumor activity against human Bewo cells assessed as inhibition of cell growt...	25160837
NON-PROTEIN TARGET	IC50	=	8490.0	nM	5.07	Antitumor activity against human HL60 cells assessed as inhibition of cell growt...	25160837
HeLa	IC50	=	17520.0	nM	4.76	Antitumor activity against human HeLa cells assessed as inhibition of cell growt...	25160837
SiHa	IC50	=	28490.0	nM	4.54	Antitumor activity against human SiHa cells assessed as inhibition of cell growt...	25160837

PubMed	DOI	Target Context	# Activities
25160837	10.1016/j.bmcl.2014.08.024	NON-PROTEIN TARGET	2
25160837	10.1016/j.bmcl.2014.08.024	SiHa	1
25160837	10.1016/j.bmcl.2014.08.024	HeLa	1
25160837	10.1016/j.bmcl.2014.08.024	BeWo	1
25160837	10.1016/j.bmcl.2014.08.024	HepG2	1

Data from ChEMBL 36 via Core Engine