Compound Detail

CHEMBL210300

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COc1cc(/C=C/c2ccc([N+](=O)[O-])cc2)cc(OC)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL210300
Phase	Preclinical
Structure Type	MOL
InChI Key	ZOKYIFYCPTXDCW-ONEGZZNKSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

285.3

MW (Da)

3.78

ALogP

HBA

HBD

61.6

PSA (Å²)

0.48

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.23

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Prostaglandin G/H synthase 2 CHEMBL230	IC50	5.23	5.23	5940.0	1
Prostaglandin G/H synthase 1 CHEMBL221	IC50	5.0	5.0	10000.0	1
Caco-2 CHEMBL614058	IC50	4.64	4.64	22870.0	1
HL-60 CHEMBL383	IC50	4.46	4.46	35000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Prostaglandin G/H synthase 2	IC50	=	5940.0	nM	5.23	Inhibition of COX2	18487053
Prostaglandin G/H synthase 1	IC50	=	10000.0	nM	5.0	Inhibition of COX1	18487053
Caco-2	IC50	=	22870.0	nM	4.64	Cytotoxicity against human Caco-2 cells after 3 days by [3H]thymidine incorporat...	20627379
HL-60	IC50	=	35000.0	nM	4.46	Antiproliferative activity against human HL60 cells	16580204

PubMed	DOI	Target Context	# Activities
16580204	10.1016/j.bmcl.2006.03.028	HL-60	2
20558073	10.1016/j.bmc.2010.05.042	Aromatase	2
18487053	10.1016/j.bmc.2008.04.031	Prostaglandin G/H synthase 1	1
18487053	10.1016/j.bmc.2008.04.031	Prostaglandin G/H synthase 2	1
20627379	10.1016/j.ejmech.2010.05.019	HT-29	1
20627379	10.1016/j.ejmech.2010.05.019	Caco-2	1

Data from ChEMBL 36 via Core Engine