Compound Detail

CHEMBL416690

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Cc1ccc(CC2CCN(Cc3nc4cc(O)ccc4[nH]3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL416690
Phase	Preclinical
Structure Type	MOL
InChI Key	ZWNYMQUDJJSSIS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

335.4

MW (Da)

4.03

ALogP

HBA

HBD

52.1

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 8.24

Ki 1 meas. best 9.4

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603	Ki	9.4	9.4	0.4	1
Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603	IC50	8.24	8.24	5.7	1
Adrenergic receptor alpha-1 CHEMBL1907610	IC50	6.08	6.08	830.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Glutamate NMDA receptor; GRIN1/GRIN2B	Ki	=	0.4	nM	9.4	Compound was evaluated for in vitro inhibition of [3H][(E)-N-(2-methoxybenzyl)ci...	15056006
Glutamate NMDA receptor; GRIN1/GRIN2B	IC50	=	5.7	nM	8.24	In vitro inhibition of Glu/Gly stimulated [Ca2+] influx in LtK-cells expressing ...	15056006
Adrenergic receptor alpha-1	IC50	=	830.0	nM	6.08	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