Compound Detail

CHEMBL4128460

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

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4128460
Phase	Preclinical
Structure Type	MOL
InChI Key	HEMORBXXFYODCC-DLBZAZTESA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

427.6

MW (Da)

3.24

ALogP

HBA

HBD

93.8

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 3 meas. best 9.11

Kd 1 meas. best 6.85

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1B adrenergic receptor CHEMBL232	Ki	9.11	9.11	0.8	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	8.21	8.21	6.2	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	8.18	8.18	6.6	1
Alpha-1D adrenergic receptor CHEMBL326	Kd	6.85	6.85	141.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1B adrenergic receptor	Ki	=	0.7762	nM	9.11	Displacement of [3H]prazosin from human alpha1B adrenergic receptor expressed in...	29784274
Alpha-1D adrenergic receptor	Ki	=	6.166	nM	8.21	Displacement of [3H]prazosin from human alpha1D adrenergic receptor expressed in...	29784274
Alpha-1A adrenergic receptor	Ki	=	6.607	nM	8.18	Displacement of [3H]prazosin from human alpha1A adrenergic receptor expressed in...	29784274
Alpha-1D adrenergic receptor	Kd	=	141.25	nM	6.85	Antagonist activity at alpha1D adrenergic receptor in Wistar rat thoracic aorta ...	29784274

PubMed	DOI	Target Context	# Activities
29784274	10.1016/j.bmc.2018.05.023	Unchecked	6
29784274	10.1016/j.bmc.2018.05.023	Alpha-1A adrenergic receptor	2
29784274	10.1016/j.bmc.2018.05.023	Alpha-1B adrenergic receptor	2
29784274	10.1016/j.bmc.2018.05.023	Alpha-1D adrenergic receptor	2

Data from ChEMBL 36 via Core Engine