Compound Detail

CHEMBL3342864

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COc1ccccc1N1CCN(CC2COC3(CCN(C(C)=O)CC3)O2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3342864
Phase	Preclinical
Structure Type	MOL
InChI Key	ZPEUIKDDMPOHBF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

389.5

MW (Da)

1.57

ALogP

HBA

HBD

54.5

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.22	7.22	60.3	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.19	7.19	64.6	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.05	7.05	89.1	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	Ki	=	60.26	nM	7.22	Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor express...	25261823
5-hydroxytryptamine receptor 1A	Ki	=	64.57	nM	7.19	Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed i...	25261823
Alpha-1D adrenergic receptor	Ki	=	89.13	nM	7.05	Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor express...	25261823
Alpha-1B adrenergic receptor	Ki	=	1000.0	nM	6.0	Displacement of [3H]prazosin from human recombinant alpha1B adrenoceptor express...	25261823

PubMed	DOI	Target Context	# Activities
25261823	10.1016/j.ejmech.2014.09.070	Unchecked	7
25261823	10.1016/j.ejmech.2014.09.070	Alpha-1D adrenergic receptor	2
25261823	10.1016/j.ejmech.2014.09.070	Alpha-1B adrenergic receptor	2
25261823	10.1016/j.ejmech.2014.09.070	Alpha-1A adrenergic receptor	2
25261823	10.1016/j.ejmech.2014.09.070	5-hydroxytryptamine receptor 1A	1

Data from ChEMBL 36 via Core Engine