Compound Detail

CHEMBL3342862

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COc1ccccc1N1CCN(CC2COC3(CCN(C(=O)C4CCCCC4)CC3)O2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3342862
Phase	Preclinical
Structure Type	MOL
InChI Key	OKPOTQGIJMVOCK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

457.6

MW (Da)

3.13

ALogP

HBA

HBD

54.5

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.69	7.69	20.4	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.51	7.51	30.9	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.4	7.4	39.8	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.96	6.96	109.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	20.42	nM	7.69	Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed i...	25261823
Alpha-1A adrenergic receptor	Ki	=	30.9	nM	7.51	Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor express...	25261823
Alpha-1D adrenergic receptor	Ki	=	39.81	nM	7.4	Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor express...	25261823
Alpha-1B adrenergic receptor	Ki	=	109.65	nM	6.96	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	5-hydroxytryptamine receptor 1A	3
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

Data from ChEMBL 36 via Core Engine