Compound Detail

CHEMBL1682912

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O=C(O)c1cc2c([nH]c3ccccc32)c(C(=O)c2ccccc2Br)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1682912
Phase	Preclinical
Structure Type	MOL
InChI Key	COYCCHSGIJUXNM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

395.2

MW (Da)

4.41

ALogP

HBA

HBD

83.0

PSA (Å²)

0.50

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 5.51

EC50 1 meas. best 5.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.51	5.39	3070.0	2
NON-PROTEIN TARGET CHEMBL3879801	EC50	5.16	5.16	6960.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	3070.0	nM	5.51	Antiinflammatory activity against human neutrophil assessed as inhibition of N-f...	21316977
NON-PROTEIN TARGET	IC50	=	5330.0	nM	5.27	Antiinflammatory activity against human neutrophil assessed as inhibition of N-f...	21316977
NON-PROTEIN TARGET	EC50	=	6960.0	nM	5.16	Antiinflammatory activity against mouse RAW246.7 cells assessed as inhibition of...	21316977

PubMed	DOI	Target Context	# Activities
21316977	10.1016/j.bmc.2011.01.034	NON-PROTEIN TARGET	5
21316977	10.1016/j.bmc.2011.01.034	RAW264.7	3
21316977	10.1016/j.bmc.2011.01.034	Radical scavenging activity	1
21316977	10.1016/j.bmc.2011.01.034	ADMET	1
21316977	10.1016/j.bmc.2011.01.034	KB	1
21316977	10.1016/j.bmc.2011.01.034	A549	1
21316977	10.1016/j.bmc.2011.01.034	DU-145	1

Data from ChEMBL 36 via Core Engine