Compound Detail

CHEMBL3342873

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3342873
Phase	Preclinical
Structure Type	MOL
InChI Key	BWIJSERURKMDCF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

425.6

MW (Da)

0.98

ALogP

HBA

HBD

71.5

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.73

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.73	7.73	18.6	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.63	7.63	23.4	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.84	6.84	144.5	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	6.44	6.44	363.1	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	Ki	=	18.62	nM	7.73	Displacement of [3H]prazosin from human recombinant alpha1A adrenoceptor express...	25261823
Alpha-1D adrenergic receptor	Ki	=	23.44	nM	7.63	Displacement of [3H]prazosin from human recombinant alpha1D adrenoceptor express...	25261823
5-hydroxytryptamine receptor 1A	Ki	=	144.54	nM	6.84	Displacement of [3H]8-OH-DPAT from human recombinant 5-HT1A receptor expressed i...	25261823
Alpha-1B adrenergic receptor	Ki	=	363.08	nM	6.44	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