Compound Detail

CHEMBL476749

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O=C(/C=C/c1ccccn1)c1ccc(O)c(CN2CCOCC2)c1O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL476749
Phase	Preclinical
Structure Type	MOL
InChI Key	PFYYEEIZTITCTE-GQCTYLIASA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

340.4

MW (Da)

2.22

ALogP

HBA

HBD

82.9

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 5.76

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
RAW264.7 CHEMBL612557	IC50	5.76	5.35	1730.0	2
Neutrophil CHEMBL613710	IC50	4.9	4.785	12640.0	2

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
RAW264.7	IC50	=	1730.0	nM	5.76	Inhibition of LPS/IFNgamma-induced NO production in mouse RAW264.7 cells after 2...	21441032
RAW264.7	IC50	=	11400.0	nM	4.94	Cytotoxicity against mouse RAW264.7 cells assessed as cell viability after 4 hrs...	21441032
Neutrophil	IC50	=	12640.0	nM	4.9	Inhibition of FMLP/CB-stimulated superoxide anion generation in human neutrophil...	21441032
Neutrophil	IC50	=	21170.0	nM	4.67	Inhibition of FMLP/CB-stimulated elastase release in human neutrophils treated f...	21441032

PubMed	DOI	Target Context	# Activities
18602831	10.1016/j.bmc.2008.06.018	KB	2
21441032	10.1016/j.bmc.2011.02.038	RAW264.7	2
21441032	10.1016/j.bmc.2011.02.038	Neutrophil	2
22055718	10.1016/j.bmc.2011.08.004	NON-PROTEIN TARGET	2
18602831	10.1016/j.bmc.2008.06.018	MCF7	1
18602831	10.1016/j.bmc.2008.06.018	PC-3	1

Data from ChEMBL 36 via Core Engine