Compound Detail

CHEMBL125365

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Cc1c(-c2ccccc2)oc2c(C(=O)NCCCN3CCN(c4ccccc4OCc4no[n+]([O-])c4C(N)=O)CC3)cccc2c1=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL125365
Phase	Preclinical
Structure Type	MOL
InChI Key	UYZCRXKULSDXTA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

638.7

MW (Da)

3.01

ALogP

HBA

HBD

171.1

PSA (Å²)

0.16

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 8.92

Kd 1 meas. best 7.97

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	8.92	8.92	1.2	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	8.74	8.74	1.8	1
Alpha-1A adrenergic receptor CHEMBL319	Kd	7.97	7.97	10.7	1
Alpha-1B adrenergic receptor CHEMBL232	Ki	7.8	7.8	15.9	1
Alpha-1D adrenergic receptor CHEMBL223	Ki	7.69	7.69	20.4	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	6.45	6.45	359.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	1.2	nM	8.92	Inhibition of [3H]8-OH-DPAT binding to 5-hydroxytryptamine 1A receptor serotoner...	12904082
Alpha-1A adrenergic receptor	Ki	=	1.8	nM	8.74	Inhibition of [3H]prazosin binding to cloned human Alpha-1A adrenergic receptor ...	12904082
Alpha-1A adrenergic receptor	Kd	=	10.72	nM	7.97	Functional Alpha-1A adrenergic receptor antagonistic activity of noradrenaline i...	12904082
Alpha-1B adrenergic receptor	Ki	=	15.9	nM	7.8	Inhibition of [3H]-prazosin binding to cloned human Alpha-1B adrenergic receptor...	12904082
Alpha-1D adrenergic receptor	Ki	=	20.4	nM	7.69	Inhibition of [3H]-prazosin binding to cloned human Alpha-1D adrenergic receptor...	12904082
Adrenergic receptor alpha-2	Ki	=	359.0	nM	6.45	Inhibition of [3H]- rauwolscine binding to alpha-2 adrenergic receptor in membra...	12904082

PubMed	DOI	Target Context	# Activities
12904082	10.1021/jm030825u	Alpha-1A adrenergic receptor	2
12904082	10.1021/jm030825u	Alpha-1B adrenergic receptor	1
12904082	10.1021/jm030825u	Alpha-1D adrenergic receptor	1
12904082	10.1021/jm030825u	Adrenergic receptor alpha-2	1
12904082	10.1021/jm030825u	5-hydroxytryptamine receptor 1A	1
12904082	10.1021/jm030825u	NON-PROTEIN TARGET	1

Data from ChEMBL 36 via Core Engine