Compound Detail

CHEMBL3327347

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O=C(/C=C/c1ccc(O)c(O)c1)OCCCCc1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3327347
Phase	Preclinical
Structure Type	MOL
InChI Key	BVIAYMYSSJEIMF-ZRDIBKRKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

312.4

MW (Da)

3.68

ALogP

HBA

HBD

66.8

PSA (Å²)

0.35

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 5.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BeWo CHEMBL614525	IC50	5.24	5.24	5800.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.95	4.675	11250.0	2
HeLa CHEMBL399	IC50	4.5	4.5	31570.0	1
HepG2 CHEMBL395	IC50	4.32	4.32	48430.0	1
SiHa CHEMBL612542	IC50	4.05	4.05	88710.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BeWo	IC50	=	5800.0	nM	5.24	Antitumor activity against human Bewo cells assessed as inhibition of cell growt...	25160837
NON-PROTEIN TARGET	IC50	=	11250.0	nM	4.95	Antitumor activity against human HL60 cells assessed as inhibition of cell growt...	25160837
HeLa	IC50	=	31570.0	nM	4.5	Antitumor activity against human HeLa cells assessed as inhibition of cell growt...	25160837
NON-PROTEIN TARGET	IC50	=	40090.0	nM	4.4	Antitumor activity against human SGC7901 cells assessed as inhibition of cell gr...	25160837
HepG2	IC50	=	48430.0	nM	4.32	Antitumor activity against human HepG2 cells assessed as inhibition of cell grow...	25160837
SiHa	IC50	=	88710.0	nM	4.05	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