Compound Detail

CHEMBL3740042

Enter ChEMBL ID:

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

Cc1ccccc1N1CCN(CCc2ccc(CN3C(=O)c4ccccc4C3=O)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3740042
Phase	Preclinical
Structure Type	MOL
InChI Key	PZZHXSPTMWFQIB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.6

MW (Da)

4.16

ALogP

HBA

HBD

43.9

PSA (Å²)

0.54

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 6.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL229	IC50	6.64	6.64	227.7	1
Alpha-1B adrenergic receptor CHEMBL232	IC50	6.02	6.02	948.8	1
Alpha-1D adrenergic receptor CHEMBL223	IC50	4.09	4.09	80550.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	IC50	=	227.7	nM	6.64	Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly a...	26643219
Alpha-1B adrenergic receptor	IC50	=	948.8	nM	6.02	Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly a...	26643219
Alpha-1D adrenergic receptor	IC50	=	80550.0	nM	4.09	Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly a...	26643219

PubMed	DOI	Target Context	# Activities
26643219	10.1016/j.bmc.2015.11.020	Unchecked	2
26643219	10.1016/j.bmc.2015.11.020	Alpha-1B adrenergic receptor	1
26643219	10.1016/j.bmc.2015.11.020	Alpha-1A adrenergic receptor	1
26643219	10.1016/j.bmc.2015.11.020	Alpha-1D adrenergic receptor	1

Data from ChEMBL 36 via Core Engine