Compound Detail

CHEMBL324270

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COc1cccc2c1N1CCN(C)CC1c1ccccc1C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL324270
Phase	Preclinical
Structure Type	MOL
InChI Key	GZXNMNCAWGIAAW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

294.4

MW (Da)

3.09

ALogP

HBA

HBD

15.7

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 9.68

IC50 2 meas. best 5.75

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	9.68	9.68	0.2	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	9.15	9.15	0.7	1
D(2) dopamine receptor CHEMBL339	Ki	7.55	7.55	28.0	1
Serotonin 2 (5-HT2) receptor CHEMBL2095200	Ki	7.25	7.25	56.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	7.08	7.08	84.0	1
D(4) dopamine receptor CHEMBL219	Ki	7.04	7.04	92.0	1
D(3) dopamine receptor CHEMBL234	Ki	6.58	6.58	260.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.46	6.46	345.0	1
Norepinephrine transporter CHEMBL304	IC50	5.75	5.75	1780.0	1
Serotonin 3 (5-HT3) receptor CHEMBL2094116	Ki	5.54	5.54	2900.0	1
Sodium-dependent serotonin transporter CHEMBL313	IC50	5.54	5.54	2900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2C	Ki	=	0.21	nM	9.68	The binding affinity at 5-hydroxytryptamine 2C receptor was determined using [3H...	12109911
5-hydroxytryptamine receptor 2A	Ki	=	0.7	nM	9.15	The binding affinity at 5-hydroxytryptamine 2A receptor was determined using [3H...	12109911
D(2) dopamine receptor	Ki	=	28.0	nM	7.55	The binding affinity at the Dopamine receptor D2 determined using [3H]spiperone	12109911
Serotonin 2 (5-HT2) receptor	Ki	=	56.0	nM	7.25	The binding affinity at the Histamine H2 receptor determined using [3H]APT	12109911
Adrenergic receptor alpha-1	Ki	=	84.0	nM	7.08	The binding affinity at Alpha-1 adrenergic receptor determined using [3H]prazosi...	12109911
D(4) dopamine receptor	Ki	=	92.0	nM	7.04	The binding affinity at the Dopamine receptor D4 determined using [3H]YM-09151-2	12109911
D(3) dopamine receptor	Ki	=	260.0	nM	6.58	The binding affinity at the Dopamine receptor D3 determined using [3H]spiperone	12109911
5-hydroxytryptamine receptor 1A	Ki	=	345.0	nM	6.46	The binding affinity at the 5-hydroxytryptamine 1A receptor determined using [3H...	12109911
Norepinephrine transporter	IC50	=	1780.0	nM	5.75	The binding affinity at the Norepinephrine transporter reuptake sites determined...	12109911
Sodium-dependent serotonin transporter	IC50	=	2900.0	nM	5.54	The binding affinity at the 5-HT reuptake sites determined using competition bin...	12109911
Serotonin 3 (5-HT3) receptor	Ki	=	2900.0	nM	5.54	The binding affinity at 5-hydroxytryptamine 3 receptor was determined using [3H]...	12109911

PubMed	DOI	Target Context	# Activities
12109911	10.1021/jm010566d	Rattus norvegicus	3
12109911	10.1021/jm010566d	D(2) dopamine receptor	1
12109911	10.1021/jm010566d	D(3) dopamine receptor	1
12109911	10.1021/jm010566d	D(4) dopamine receptor	1
12109911	10.1021/jm010566d	5-hydroxytryptamine receptor 1A	1
12109911	10.1021/jm010566d	5-hydroxytryptamine receptor 1D	1
12109911	10.1021/jm010566d	5-hydroxytryptamine receptor 2A	1
12109911	10.1021/jm010566d	5-hydroxytryptamine receptor 2C	1
12109911	10.1021/jm010566d	Serotonin 3 (5-HT3) receptor	1
12109911	10.1021/jm010566d	Adrenergic receptor alpha-1	1
12109911	10.1021/jm010566d	Adrenergic receptor alpha-2	1
12109911	10.1021/jm010566d	Unchecked	1
12109911	10.1021/jm010566d	Serotonin 2 (5-HT2) receptor	1
12109911	10.1021/jm010566d	Norepinephrine transporter	1
12109911	10.1021/jm010566d	Sodium-dependent serotonin transporter	1

Data from ChEMBL 36 via Core Engine