Compound Detail

CHEMBL3326861

Enter ChEMBL ID:

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

COc1cc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)cc([N+](=O)[O-])c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3326861
Phase	Preclinical
Structure Type	MOL
InChI Key	NWYIDJOYVCHQPD-NSCUHMNNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

372.4

MW (Da)

3.41

ALogP

HBA

HBD

101.7

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.73	4.73	18740.0	1
SiHa CHEMBL612542	IC50	4.22	4.22	59540.0	1
HeLa CHEMBL399	IC50	4.17	4.17	66770.0	1
BeWo CHEMBL614525	IC50	4.17	4.17	68190.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	18740.0	nM	4.73	Antitumor activity against human HL60 cells assessed as inhibition of cell growt...	25160837
SiHa	IC50	=	59540.0	nM	4.22	Antitumor activity against human SiHa cells assessed as inhibition of cell growt...	25160837
HeLa	IC50	=	66770.0	nM	4.17	Antitumor activity against human HeLa cells assessed as inhibition of cell growt...	25160837
BeWo	IC50	=	68190.0	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