Compound Detail

CHEMBL3741161

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O=C1c2ccccc2C(=O)N1Cc1ccc(CCN2CCN(c3ccc(F)cc3F)CC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3741161
Phase	Preclinical
Structure Type	MOL
InChI Key	SXPAAVSWDFOSCI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

461.5

MW (Da)

4.13

ALogP

HBA

HBD

43.9

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1A adrenergic receptor CHEMBL229	IC50	7.05	7.05	89.9	1
Alpha-1D adrenergic receptor CHEMBL223	IC50	6.31	6.31	493.3	1
Alpha-1B adrenergic receptor CHEMBL232	IC50	6.1	6.1	787.5	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1A adrenergic receptor	IC50	=	89.94	nM	7.05	Antagonist activity at adrenergic alpha1A receptor (unknown origin) by firefly a...	26643219
Alpha-1D adrenergic receptor	IC50	=	493.3	nM	6.31	Antagonist activity at adrenergic alpha1D receptor (unknown origin) by firefly a...	26643219
Alpha-1B adrenergic receptor	IC50	=	787.5	nM	6.1	Antagonist activity at adrenergic alpha1B 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