Compound Detail

CHEMBL3326862

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COc1c(O)ccc(/C=C/C(=O)NC23CC4CC(CC(C4)C2)C3)c1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3326862
Phase	Preclinical
Structure Type	MOL
InChI Key	RMADOQPNSGGYIF-HWKANZROSA-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 4.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
BeWo CHEMBL614525	IC50	4.57	4.57	26690.0	1
SiHa CHEMBL612542	IC50	4.41	4.41	38900.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.14	4.14	73190.0	1
HeLa CHEMBL399	IC50	4.04	4.04	91260.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
BeWo	IC50	=	26690.0	nM	4.57	Antitumor activity against human Bewo cells assessed as inhibition of cell growt...	25160837
SiHa	IC50	=	38900.0	nM	4.41	Antitumor activity against human SiHa cells assessed as inhibition of cell growt...	25160837
NON-PROTEIN TARGET	IC50	=	73190.0	nM	4.14	Antitumor activity against human HL60 cells assessed as inhibition of cell growt...	25160837
HeLa	IC50	=	91260.0	nM	4.04	Antitumor activity against human HeLa 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