Compound Detail

CHEMBL61895

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CN(c1ccc2[nH]c(Cc3ccc(Oc4ccccc4)cc3)nc2c1)S(C)(=O)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL61895
Phase	Preclinical
Structure Type	MOL
InChI Key	MSRIHXQVLZLNCJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

407.5

MW (Da)

4.34

ALogP

HBA

HBD

75.3

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.6

Ki 1 meas. best 6.33

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603	IC50	7.6	7.6	25.0	1
Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603	Ki	6.33	6.33	470.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	IC50	5.7	5.7	2000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate NMDA receptor; GRIN1/GRIN2B	IC50	=	25.0	nM	7.6	In vitro inhibition of Glu/Gly stimulated [Ca2+] influx in LtK-cells expressing ...	15056006
Glutamate NMDA receptor; GRIN1/GRIN2B	Ki	=	470.0	nM	6.33	Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)ci...	15056006
Adrenergic receptor alpha-1	IC50	=	2000.0	nM	5.7	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