Compound Detail

CHEMBL3739533

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O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccccn3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3739533
Phase	Preclinical
Structure Type	MOL
InChI Key	UBOIPDLRIIBNGN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

426.5

MW (Da)

3.24

ALogP

HBA

HBD

56.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.95

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1D adrenergic receptor CHEMBL223	IC50	7.95	7.95	11.3	1
Alpha-1B adrenergic receptor CHEMBL232	IC50	7.9	7.9	12.6	1
Alpha-1A adrenergic receptor CHEMBL229	IC50	7.3	7.3	49.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1D adrenergic receptor	IC50	=	11.31	nM	7.95	Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly a...	26643219
Alpha-1B adrenergic receptor	IC50	=	12.57	nM	7.9	Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly a...	26643219
Alpha-1A adrenergic receptor	IC50	=	49.61	nM	7.3	Antagonist activity at adrenergic alpha1A 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