Compound Detail

CHEMBL2409551

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COc1ccc(Sc2cc(OC)c(OC)c(OC)c2)cc1[N+](=O)[O-]

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2409551
Phase	Preclinical
Structure Type	MOL
InChI Key	RVEPUONGYIWBJE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

351.4

MW (Da)

3.78

ALogP

HBA

HBD

80.1

PSA (Å²)

0.55

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 6.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
PC-3 CHEMBL390	IC50	6.7	6.7	200.0	1
HT-29 CHEMBL384	IC50	6.2	6.2	630.0	1
MCF7 CHEMBL387	IC50	6.0	6.0	1000.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.77	5.77	1710.0	1
Unchecked CHEMBL612545	IC50	5.55	5.55	2800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
PC-3	IC50	=	200.0	nM	6.7	Cytotoxicity against human PC3 cells after 48 hrs by sulforhodamine B assay	23810282
HT-29	IC50	=	630.0	nM	6.2	Cytotoxicity against human HT-29 cells after 48 hrs by sulforhodamine B assay	23810282
MCF7	IC50	=	1000.0	nM	6.0	Cytotoxicity against human MCF7 cells after 96 hrs by sulforhodamine B assay	23810282
NON-PROTEIN TARGET	IC50	=	1710.0	nM	5.77	Cytotoxicity against human 786 cells after 48 hrs by sulforhodamine B assay	23810282
Unchecked	IC50	=	2800.0	nM	5.55	Inhibition of bovine brain tubulin polymerization incubated for 15 mins prior to...	23810282

PubMed	DOI	Target Context	# Activities
23810282	10.1016/j.bmcl.2013.06.009	Unchecked	2
23810282	10.1016/j.bmcl.2013.06.009	MCF7	1
23810282	10.1016/j.bmcl.2013.06.009	NON-PROTEIN TARGET	1
23810282	10.1016/j.bmcl.2013.06.009	PC-3	1
23810282	10.1016/j.bmcl.2013.06.009	HT-29	1

Data from ChEMBL 36 via Core Engine