Compound Detail

CHEMBL260994

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O=C1Nc2ccccc2C1CCCCN1CCN(c2ccc(Cl)cc2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL260994
Phase	Preclinical
Structure Type	MOL
InChI Key	JAOXKCOCADFHNG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

383.9

MW (Da)

4.37

ALogP

HBA

HBD

35.6

PSA (Å²)

0.75

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 12 meas. best 9.42

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 7 CHEMBL3155	Ki	9.42	8.785	0.4	2
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.76	7.76	17.5	2
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	7.38	7.38	42.0	1
Alpha-1A adrenergic receptor CHEMBL229	Ki	7.38	7.38	42.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	6.24	6.24	580.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.16	6.16	690.0	1
D(2) dopamine receptor CHEMBL217	Ki	6.02	6.02	960.0	1
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	5.75	5.75	1800.0	2
D(1A) dopamine receptor CHEMBL2056	Ki	5.62	5.62	2400.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 7	Ki	=	0.38	nM	9.42	Displacement of [3H]LSD from human recombinant 5HT7 receptor expressed in CHO ce...	18361484
5-hydroxytryptamine receptor 7	Ki	=	7.0	nM	8.15	Displacement of [3H]CT from human 5-HT7 receptor expressed in CHO cells by scint...	21859099
5-hydroxytryptamine receptor 2A	Ki	=	17.5	nM	7.76	Inhibition of 5HT2A receptor	18361484
5-hydroxytryptamine receptor 2A	Ki	=	17.5	nM	7.76	Binding affinity to 5-HT2A receptor by radioligand binding assay	21859099
Alpha-1A adrenergic receptor	Ki	=	42.0	nM	7.38	Inhibition of adrenergic alpha-1 receptor	18361484
Adrenergic receptor alpha-1	Ki	=	42.0	nM	7.38	Displacement of [3H]prazosin from alpha1-adrenergic receptor in rat frontal cort...	21859099
5-hydroxytryptamine receptor 6	Ki	=	580.0	nM	6.24	Inhibition of 5HT6 receptor	18361484
5-hydroxytryptamine receptor 2C	Ki	=	690.0	nM	6.16	Inhibition of 5HT2C receptor	18361484
D(2) dopamine receptor	Ki	=	960.0	nM	6.02	Inhibition of dopamine D2 receptor	18361484
5-hydroxytryptamine receptor 1A	Ki	=	1800.0	nM	5.75	Inhibition of 5HT1A receptor in rat frontal cortex membrane	18361484
5-hydroxytryptamine receptor 1A	Ki	=	1800.0	nM	5.75	Displacement of [3H]8-OH-DPAT from 5-HT1A receptor in rat frontal cortex membran...	21859099
D(1A) dopamine receptor	Ki	=	2400.0	nM	5.62	Inhibition of dopamine D1 receptor	18361484

PubMed	DOI	Target Context	# Activities
18361484	10.1021/jm070279v	5-hydroxytryptamine receptor 1A	3
18361484	10.1021/jm070279v	5-hydroxytryptamine receptor 7	3
21859099	10.1021/jm200547z	Unchecked	2
21859099	10.1021/jm200547z	Liver microsomes	2
21859099	10.1021/jm200547z	Mus musculus	2
21859099	10.1021/jm200547z	5-hydroxytryptamine receptor 7	1
21859099	10.1021/jm200547z	5-hydroxytryptamine receptor 1A	1
21859099	10.1021/jm200547z	5-hydroxytryptamine receptor 2A	1
21859099	10.1021/jm200547z	Adrenergic receptor alpha-1	1
21859099	10.1021/jm200547z	Rattus norvegicus	1
18361484	10.1021/jm070279v	D(2) dopamine receptor	1
18361484	10.1021/jm070279v	D(1A) dopamine receptor	1
18361484	10.1021/jm070279v	Alpha-1A adrenergic receptor	1
18361484	10.1021/jm070279v	5-hydroxytryptamine receptor 6	1
18361484	10.1021/jm070279v	5-hydroxytryptamine receptor 2C	1
18361484	10.1021/jm070279v	5-hydroxytryptamine receptor 2A	1
18361484	10.1021/jm070279v	Mus musculus	1
18361484	10.1021/jm070279v	Rattus norvegicus	1

Data from ChEMBL 36 via Core Engine