Compound Detail

CHEMBL3327355

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O=C(/C=C/c1cc(O)c(O)c(Cl)c1)NC12CC3CC(CC(C3)C1)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3327355
Phase	Preclinical
Structure Type	MOL
InChI Key	DQXUVFGVJSFQAW-OWOJBTEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

347.8

MW (Da)

3.85

ALogP

HBA

HBD

69.6

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
SiHa CHEMBL612542	IC50	4.72	4.72	18930.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.45	4.45	35650.0	1
HeLa CHEMBL399	IC50	4.3	4.3	50030.0	1
BeWo CHEMBL614525	IC50	4.17	4.17	68360.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
SiHa	IC50	=	18930.0	nM	4.72	Antitumor activity against human SiHa cells assessed as inhibition of cell growt...	25160837
NON-PROTEIN TARGET	IC50	=	35650.0	nM	4.45	Antitumor activity against human HL60 cells assessed as inhibition of cell growt...	25160837
HeLa	IC50	=	50030.0	nM	4.3	Antitumor activity against human HeLa cells assessed as inhibition of cell growt...	25160837
BeWo	IC50	=	68360.0	nM	4.17	Antitumor activity against human Bewo 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