Compound Detail

CHEMBL3327349

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CC1(C)C2CCC1(C)C(OC(=O)/C=C/c1cc(O)c(O)c(Br)c1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3327349
Phase	Preclinical
Structure Type	MOL
InChI Key	HWNIHEICEKMZER-SNAWJCMRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.3

MW (Da)

4.63

ALogP

HBA

HBD

66.8

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.82	4.82	15150.0	1
BeWo CHEMBL614525	IC50	4.7	4.7	20010.0	1
HeLa CHEMBL399	IC50	4.64	4.64	22690.0	1
SiHa CHEMBL612542	IC50	4.54	4.54	29020.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	15150.0	nM	4.82	Antitumor activity against human HL60 cells assessed as inhibition of cell growt...	25160837
BeWo	IC50	=	20010.0	nM	4.7	Antitumor activity against human Bewo cells assessed as inhibition of cell growt...	25160837
HeLa	IC50	=	22690.0	nM	4.64	Antitumor activity against human HeLa cells assessed as inhibition of cell growt...	25160837
SiHa	IC50	=	29020.0	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