Compound Detail

CHEMBL106737

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COc1ccccc1N1CCN(CC2CN=C3c4ccccc4NC(=O)N32)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL106737
Phase	Preclinical
Structure Type	MOL
InChI Key	FUCGAUZSWYLMRK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

391.5

MW (Da)

2.49

ALogP

HBA

HBD

60.4

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 11 meas. best 9.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	9.68	9.68	0.2	2
Alpha-1A adrenergic receptor CHEMBL319	Ki	9.59	9.59	0.3	1
Alpha-1B adrenergic receptor CHEMBL315	Ki	9.17	9.17	0.7	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	6.81	6.81	155.0	1
D(2) dopamine receptor CHEMBL217	Ki	6.8	6.71	158.0	2
Serotonin 2 (5-HT2) receptor CHEMBL2093870	Ki	6.42	6.42	377.0	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	6.23	6.23	593.0	2
D(3) dopamine receptor CHEMBL234	Ki	6.01	6.01	985.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Adrenergic receptor alpha-1	Ki	=	0.21	nM	9.68	Displacement of [3H]-prazosin from Alpha-1 adrenergic receptor of rat cortical m...	9703460
Adrenergic receptor alpha-1	Ki	=	0.21	nM	9.68	Binding affinity against alpha-1 adrenergic receptor by measuring displacement o...	8101878
Alpha-1A adrenergic receptor	Ki	=	0.26	nM	9.59	Displacement of [3H]prazosin from Alpha-1A adrenergic receptor of rat submaxilla...	9703460
Alpha-1B adrenergic receptor	Ki	=	0.67	nM	9.17	Displacement of [3H]prazosin from Alpha-1B adrenergic receptor of rat liver memb...	9703460
5-hydroxytryptamine receptor 1A	Ki	=	155.0	nM	6.81	Compound is evaluated for binding affinity towards 5-hydroxytryptamine 1A recept...	9703460
D(2) dopamine receptor	Ki	=	158.0	nM	6.8	Compound is evaluated for binding affinity towards Dopamine receptor D2 using [3...	9703460
D(2) dopamine receptor	Ki	=	239.0	nM	6.62	Compound is evaluated for binding affinity towards recombinant human Dopamine re...	9703460
Serotonin 2 (5-HT2) receptor	Ki	=	377.0	nM	6.42	Compound is evaluated for binding affinity towards 5-hydroxytryptamine 2 recepto...	9703460
Adrenergic receptor alpha-2	Ki	=	593.0	nM	6.23	Displacement of clonidine from Alpha-2 adrenergic receptor of rat cortical membr...	9703460
Adrenergic receptor alpha-2	Ki	=	593.0	nM	6.23	Binding affinity against alpha-2 adrenergic receptor by measuring displacement o...	8101878
D(3) dopamine receptor	Ki	=	985.0	nM	6.01	Compound is evaluated for binding affinity towards recombinant human Dopamine re...	9703460

PubMed	DOI	Target Context	# Activities
8101878	10.1021/jm00067a017	Rattus norvegicus	2
9703460	10.1021/jm970159v	D(2) dopamine receptor	2
9703460	10.1021/jm970159v	Sigma non-opioid intracellular receptor 1	1
8101878	10.1021/jm00067a017	Adrenergic receptor alpha	1
8101878	10.1021/jm00067a017	Adrenergic receptor alpha-2	1
8101878	10.1021/jm00067a017	Adrenergic receptor alpha-1	1
9703460	10.1021/jm970159v	Sodium channel alpha subunits; brain (Types I, II, III)	1
9703460	10.1021/jm970159v	Histamine H1 receptor	1
9703460	10.1021/jm970159v	D(3) dopamine receptor	1
9703460	10.1021/jm970159v	Sigma 2 receptor	1
9703460	10.1021/jm970159v	Adrenergic receptor alpha-1	1
9703460	10.1021/jm970159v	Serotonin 2 (5-HT2) receptor	1
9703460	10.1021/jm970159v	5-hydroxytryptamine receptor 1A	1
9703460	10.1021/jm970159v	Serotonin 1 (5-HT1) receptor	1
9703460	10.1021/jm970159v	Unchecked	1
9703460	10.1021/jm970159v	Alpha-2B adrenergic receptor	1
9703460	10.1021/jm970159v	Alpha-2A adrenergic receptor	1
9703460	10.1021/jm970159v	Adrenergic receptor alpha-2	1
9703460	10.1021/jm970159v	Alpha-1B adrenergic receptor	1
9703460	10.1021/jm970159v	Alpha-1A adrenergic receptor	1

Data from ChEMBL 36 via Core Engine