Compound Detail

CHEMBL92322

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CO/C(O)=C1\C(C)=NC(C)=C(C(=O)NCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)C1c1ccc2ccccc2c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL92322
Phase	Preclinical
Structure Type	MOL
InChI Key	OBVUZKZJWYCTTA-WQBMDMGNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

613.8

MW (Da)

7.68

ALogP

HBA

HBD

74.2

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 7.44

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.44	7.44	36.3	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.86	6.86	138.0	1
Voltage-gated L-type calcium channel CHEMBL2095177	Ki	6.43	6.43	371.5	1
Alpha-2C adrenergic receptor CHEMBL1916	Ki	6.2	6.2	631.0	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	6.13	6.13	741.3	1
Alpha-2B adrenergic receptor CHEMBL1942	Ki	6.05	6.05	891.2	1
Alpha-2A adrenergic receptor CHEMBL1867	Ki	5.8	5.8	1584.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	Ki	=	36.31	nM	7.44	Binding affinity determined by displacement of [3H]prazosin from alpha-1A adrene...	9651170
Alpha-1B adrenergic receptor	Ki	=	138.04	nM	6.86	Binding affinity determined by displacement of [3H]prazosin from alpha-1B adrene...	9651170
Voltage-gated L-type calcium channel	Ki	=	371.54	nM	6.43	Binding affinity at the L-type [Ca2+] channel from rat brain homogenate by [3H]n...	9651170
Alpha-2C adrenergic receptor	Ki	=	630.96	nM	6.2	Binding affinity assayed by displacement of [3H]rauwolscine from human alpha-2C ...	9651170
Alpha-1D adrenergic receptor	Ki	=	741.31	nM	6.13	Binding affinity determined by displacement of [3H]prazosin from alpha-1D adrene...	9651170
Alpha-2B adrenergic receptor	Ki	=	891.25	nM	6.05	Binding affinity determined by displacement of [3H]rauwolscine from alpha-2B adr...	9651170
Alpha-2A adrenergic receptor	Ki	=	1584.89	nM	5.8	Binding affinity determined by displacement of [3H]rauwolscine from alpha-2A adr...	9651170

PubMed	DOI	Target Context	# Activities
9651170	10.1021/jm980077m	Alpha-1A adrenergic receptor	1
9651170	10.1021/jm980077m	Alpha-1B adrenergic receptor	1
9651170	10.1021/jm980077m	Alpha-1D adrenergic receptor	1
9651170	10.1021/jm980077m	Alpha-2A adrenergic receptor	1
9651170	10.1021/jm980077m	Alpha-2B adrenergic receptor	1
9651170	10.1021/jm980077m	Alpha-2C adrenergic receptor	1
9651170	10.1021/jm980077m	Voltage-gated L-type calcium channel	1

Data from ChEMBL 36 via Core Engine