Compound Detail

CHEMBL3233666

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CN1C(=O)N(CCCCCN2CCN(c3ccccc3F)CC2)C(C)(c2ccccc2)C1=O.Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3233666
Phase	Preclinical
Structure Type	MOL
InChI Key	PRBFQLUJPVQDGH-UHFFFAOYSA-N
Parent Compound	CHEMBL3302931
Active Moiety	CHEMBL3302931

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

452.6

MW (Da)

3.93

ALogP

HBA

HBD

47.1

PSA (Å²)

0.45

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.95

Kd 3 meas. best 8.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Alpha-1D adrenergic receptor CHEMBL326	Kd	8.52	8.52	3.0	1
Alpha-1B adrenergic receptor CHEMBL2486	Kd	8.14	8.14	7.2	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	7.95	7.95	11.3	1
Alpha-1A adrenergic receptor CHEMBL319	Kd	7.32	7.32	48.3	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.91	6.91	124.0	1
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	6.8	6.8	157.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	4.59	4.59	25520.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Alpha-1D adrenergic receptor	Kd	=	3.013	nM	8.52	Antagonist activity at alpha1D adrenoceptor in Wistar (Krf:(WI) WU) rat endothel...	24691057
Alpha-1B adrenergic receptor	Kd	=	7.211	nM	8.14	Antagonist activity at alpha1B-adrenoceptor in Albino swiss mouse spleen assesse...	24691057
Adrenergic receptor alpha-1	Ki	=	11.3	nM	7.95	Displacement of [3H]prazosin from alpha1 adrenergic receptor in rat cerebral cor...	24691057
Alpha-1A adrenergic receptor	Kd	=	48.31	nM	7.32	Antagonist activity at alpha1A adrenoceptor in Wistar (Krf:(WI) WU) rat endothel...	24691057
5-hydroxytryptamine receptor 1A	Ki	=	124.0	nM	6.91	Displacement of [3H]-8-OH-DPAT from human recombinant 5-HT1A receptor expressed ...	24691057
5-hydroxytryptamine receptor 7	Ki	=	157.0	nM	6.8	Displacement of [3H]-5-CT from human recombinant 5-HT7 receptor expressed in HEK...	24691057
5-hydroxytryptamine receptor 6	Ki	=	25520.0	nM	4.59	Displacement of [3H]-LSD from human recombinant 5-HT6 receptor expressed in HEK2...	24691057

PubMed	DOI	Target Context	# Activities
24691057	10.1016/j.ejmech.2014.01.065	Adrenergic receptor alpha-1	1
24691057	10.1016/j.ejmech.2014.01.065	5-hydroxytryptamine receptor 1A	1
24691057	10.1016/j.ejmech.2014.01.065	5-hydroxytryptamine receptor 6	1
24691057	10.1016/j.ejmech.2014.01.065	5-hydroxytryptamine receptor 7	1
24691057	10.1016/j.ejmech.2014.01.065	Alpha-1A adrenergic receptor	1
24691057	10.1016/j.ejmech.2014.01.065	Alpha-1B adrenergic receptor	1
24691057	10.1016/j.ejmech.2014.01.065	Alpha-1D adrenergic receptor	1

Data from ChEMBL 36 via Core Engine