Compound Detail

CHEMBL389978

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1cc2nc(N3CCN(C(=O)c4ccc[nH]4)[C@H]4CCCC[C@H]43)nc(N)c2cc1OC

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL389978
Phase	Preclinical
Structure Type	MOL
InChI Key	YJXHORZMAAZIFY-ZWKOTPCHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

436.5

MW (Da)

2.83

ALogP

HBA

HBD

109.6

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 8.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1D adrenergic receptor CHEMBL223	Ki	8.82	8.82	1.5	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	8.5	8.5	3.2	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.98	7.98	10.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1D adrenergic receptor	Ki	=	1.514	nM	8.82	Displacement of [3H]prazosin from human adrenergic alpha-1d receptor expressed i...	17276073
Alpha-1B adrenergic receptor	Ki	=	3.162	nM	8.5	Displacement of [3H]prazosin from human adrenergic alpha-1b receptor expressed i...	17276073
Alpha-1A adrenergic receptor	Ki	=	10.47	nM	7.98	Displacement of [3H]prazosin from human adrenergic alpha-1a receptor expressed i...	17276073

PubMed	DOI	Target Context	# Activities
17276073	10.1016/j.bmc.2007.01.028	Alpha-1A adrenergic receptor	2
17276073	10.1016/j.bmc.2007.01.028	Alpha-1B adrenergic receptor	2
17276073	10.1016/j.bmc.2007.01.028	Alpha-1D adrenergic receptor	2
17276073	10.1016/j.bmc.2007.01.028	Unchecked	2
17276073	10.1016/j.bmc.2007.01.028	Alpha adrenergic receptor 1A and 1B	1
17276073	10.1016/j.bmc.2007.01.028	Alpha adrenergic receptor 1A and 1D	1
17276073	10.1016/j.bmc.2007.01.028	Adrenergic receptors; alpha-1 A & B	1
17276073	10.1016/j.bmc.2007.01.028	Alpha adrenergic receptor (1a and 1d)	1

Data from ChEMBL 36 via Core Engine