Compound Detail

CHEMBL494061

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Cc1ccc(CCNC[C@H](O)COc2ccc(NS(C)(=O)=O)cc2)cc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL494061
Phase	Preclinical
Structure Type	MOL
InChI Key	YSMYHFYQNPTSTR-IBGZPJMESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

392.5

MW (Da)

2.25

ALogP

HBA

HBD

87.7

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate NMDA receptor; Grin1/Grin2b CHEMBL2096666	IC50	6.68	6.68	207.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	IC50	5.66	5.66	2200.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.62	5.62	2400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate NMDA receptor; Grin1/Grin2b	IC50	=	207.0	nM	6.68	Inhibition of rat recombinant NR1/NR2B receptor expressed in Xenopus oocytes ass...	18800760
Adrenergic receptor alpha-1	IC50	=	2200.0	nM	5.66	Displacement of [3H]prazosin from alpha1 adrenergic receptor in rat brain	18800760
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2400.0	nM	5.62	Displacement of [3H]astemizole from human ERG expressed in HEK293 cells	18800760

PubMed	DOI	Target Context	# Activities
18800760	10.1021/jm8002153	Glutamate NMDA receptor; Grin1/Grin2b	1
18800760	10.1021/jm8002153	Voltage-gated inwardly rectifying potassium channel KCNH2	1
18800760	10.1021/jm8002153	Adrenergic receptor alpha-1	1

Data from ChEMBL 36 via Core Engine