Compound Detail

CHEMBL63992

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CCCS(=O)(=O)Nc1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL63992
Phase	Preclinical
Structure Type	MOL
InChI Key	VMDNPCGEYKIKIT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

421.5

MW (Da)

5.10

ALogP

HBA

HBD

84.1

PSA (Å²)

0.41

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.72

Ki 1 meas. best 7.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603	IC50	7.72	7.72	19.0	1
Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603	Ki	7.68	7.68	21.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	IC50	5.32	5.32	4800.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate NMDA receptor; GRIN1/GRIN2B	IC50	=	19.0	nM	7.72	In vitro inhibition of Glu/Gly stimulated [Ca2+] influx in LtK-cells expressing ...	15056006
Glutamate NMDA receptor; GRIN1/GRIN2B	Ki	=	21.0	nM	7.68	Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)ci...	15056006
Adrenergic receptor alpha-1	IC50	=	4800.0	nM	5.32	In vitro inhibitory activity against alpha-1 adrenergic receptor binding to rat ...	15056006

PubMed	DOI	Target Context	# Activities
15056006	10.1021/jm030483s	Glutamate NMDA receptor; GRIN1/GRIN2B	2
15056006	10.1021/jm030483s	Voltage-gated inwardly rectifying potassium channel KCNH2	1
15056006	10.1021/jm030483s	Adrenergic receptor alpha-1	1

Data from ChEMBL 36 via Core Engine