Compound Detail

CHEMBL229343

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COc1cc(C)c(OC)c2c1OCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL229343
Phase	Preclinical
Structure Type	MOL
InChI Key	RJXJHEYXZURDJH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

196.2

MW (Da)

1.74

ALogP

HBA

HBD

36.9

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

Natural Product First in Class Prodrug

IC50 3 meas. best 4.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	IC50	4.7	4.7	19900.0	1
Neutrophil CHEMBL613710	IC50	4.58	4.58	26090.0	1
Nitric oxide synthase, inducible CHEMBL3464	IC50	4.54	4.54	29100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	19900.0	nM	4.7	Inhibition of NOX in fMLP-induced PMN cells assessed as NO production	21115251
Neutrophil	IC50	=	26090.0	nM	4.58	Inhibition of fMLP-induced superoxide production in human neutrophils	17559265
Nitric oxide synthase, inducible	IC50	=	29100.0	nM	4.54	Inhibition of iNOS in mouse BV2 microglial cells assessed as NO production	21115251

PubMed	DOI	Target Context	# Activities
21115251	10.1016/j.bmc.2010.10.032	Unchecked	2
17559265	10.1021/np070045e	Neutrophil	1
21115251	10.1016/j.bmc.2010.10.032	Nitric oxide synthase, inducible	1
21115251	10.1016/j.bmc.2010.10.032	Daoy	1
21115251	10.1016/j.bmc.2010.10.032	HEp-2	1
21115251	10.1016/j.bmc.2010.10.032	MCF7	1
21115251	10.1016/j.bmc.2010.10.032	HeLa	1

Data from ChEMBL 36 via Core Engine