Compound Detail

CHEMBL3342855

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COc1ccccc1N1CCN(CC2COC3(CCS(=O)(=O)CC3)O2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3342855
Phase	Preclinical
Structure Type	MOL
InChI Key	BQWXWYVQIVCGBP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

396.5

MW (Da)

1.14

ALogP

HBA

HBD

68.3

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.01

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL229	Ki	8.01	8.01	9.8	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.29	7.29	51.3	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	7.09	7.09	81.3	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.54	6.54	288.4	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	Ki	=	9.772	nM	8.01	Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor express...	25261823
Alpha-1D adrenergic receptor	Ki	=	51.29	nM	7.29	Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor express...	25261823
5-hydroxytryptamine receptor 1A	Ki	=	81.28	nM	7.09	Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed i...	25261823
Alpha-1B adrenergic receptor	Ki	=	288.4	nM	6.54	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