Compound Detail

CHEMBL3401942

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O=C1CC(c2ccccc2OCc2cccc(F)c2)Oc2ccccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3401942
Phase	Preclinical
Structure Type	MOL
InChI Key	BKHNKKKOEWSRGA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

348.4

MW (Da)

5.11

ALogP

HBA

HBD

35.5

PSA (Å²)

0.66

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 4.88

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
J774.A1 CHEMBL614040	IC50	4.88	4.7	13200.0	3
RAW264.7 CHEMBL612557	IC50	4.81	4.69	15600.0	3

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
J774.A1	IC50	=	13200.0	nM	4.88	Inhibition of LPS-induced nitric oxide production in mouse J774A.1 cells pre-inc...	25824662
RAW264.7	IC50	=	15600.0	nM	4.81	Inhibition of LPS-induced nitric oxide production in mouse RAW264.7 cells pre-in...	25824662
RAW264.7	IC50	=	19800.0	nM	4.7	Inhibition of TNFalpha production in mouse RAW264.7 cells incubated for 6 hrs by...	25824662
J774.A1	IC50	=	20100.0	nM	4.7	Inhibition of TNFalpha production in mouse J774A.1 cells incubated for 6 hrs by ...	25824662
RAW264.7	IC50	=	27400.0	nM	4.56	Inhibition of IL-1beta production in mouse RAW264.7 cells incubated for 12 hrs b...	25824662
J774.A1	IC50	=	30200.0	nM	4.52	Inhibition of IL-1beta production in mouse J774A.1 cells incubated for 12 hrs by...	25824662

PubMed	DOI	Target Context	# Activities
25824662	10.1016/j.bmcl.2015.03.025	RAW264.7	6
25824662	10.1016/j.bmcl.2015.03.025	J774.A1	5
25824662	10.1016/j.bmcl.2015.03.025	Rattus norvegicus	4
25824662	10.1016/j.bmcl.2015.03.025	ADMET	1

Data from ChEMBL 36 via Core Engine