Compound Detail

CHEMBL3740019

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Cc1ccc(N2CCN(CCc3ccc(CN4C(=O)c5ccccc5C4=O)cc3)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3740019
Phase	Preclinical
Structure Type	MOL
InChI Key	XCHXGNJKMSFNTQ-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 8.69

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL229	IC50	8.69	8.69	2.0	1
Alpha-1B adrenergic receptor CHEMBL232	IC50	7.54	7.54	28.9	1
Alpha-1D adrenergic receptor CHEMBL223	IC50	6.46	6.46	343.6	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	IC50	=	2.03	nM	8.69	Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly a...	26643219
Alpha-1B adrenergic receptor	IC50	=	28.91	nM	7.54	Antagonist activity at adrenergic alpha1B receptor (unknown origin) by firefly a...	26643219
Alpha-1D adrenergic receptor	IC50	=	343.6	nM	6.46	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-1A adrenergic receptor	1
26643219	10.1016/j.bmc.2015.11.020	Alpha-1B adrenergic receptor	1
26643219	10.1016/j.bmc.2015.11.020	Alpha-1D adrenergic receptor	1

Data from ChEMBL 36 via Core Engine