Compound Detail

CHEMBL113238

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COc1cccc2c1N1CCN(C)C[C@H]1c1ccccc1C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL113238
Phase	Preclinical
Structure Type	MOL
InChI Key	GZXNMNCAWGIAAW-KRWDZBQOSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

294.4

MW (Da)

3.09

ALogP

HBA

HBD

15.7

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H22N2O
MW	294.40
Aromatic Rings	2
Heavy Atoms	22
NP-Likeness	-0.35

Activity Summary

Ki 12 meas. best 9.41

IC50 1 meas. best 5.54

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2C CHEMBL324	Ki	9.41	9.41	0.4	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	9.12	9.12	0.8	1
Unchecked CHEMBL612545	Ki	7.85	7.85	14.0	1
D(2) dopamine receptor CHEMBL339	Ki	7.7	7.7	20.0	1
Adrenergic receptor alpha-2 CHEMBL2093864	Ki	7.43	7.43	37.0	1
Serotonin 2 (5-HT2) receptor CHEMBL2095200	Ki	7.37	7.37	43.0	1
D(4) dopamine receptor CHEMBL219	Ki	7.33	7.33	47.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	7.13	7.13	74.0	1
5-hydroxytryptamine receptor 1D CHEMBL1983	Ki	7.1	7.1	80.0	1
D(3) dopamine receptor CHEMBL234	Ki	7.0	7.0	100.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	6.59	6.59	255.0	1
Serotonin 3 (5-HT3) receptor CHEMBL2094116	Ki	5.78	5.78	1650.0	1
Norepinephrine transporter CHEMBL304	IC50	5.54	5.54	2860.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2C	Ki	=	0.39	nM	9.41	The binding affinity at 5-hydroxytryptamine 2C receptor was determined using [3H...	12109911
5-hydroxytryptamine receptor 2A	Ki	=	0.75	nM	9.12	The binding affinity at 5-hydroxytryptamine 2A receptor was determined using [3H...	12109911
Unchecked	Ki	=	14.0	nM	7.85	The binding affinity at the Histamine H1 receptor determined using [3H]pyrilamin...	12109911
D(2) dopamine receptor	Ki	=	20.0	nM	7.7	The binding affinity at the Dopamine receptor D2 determined using [3H]spiperone	12109911
Adrenergic receptor alpha-2	Ki	=	37.0	nM	7.43	The binding affinity at the Alpha-2 adrenergic receptor determined using [3H]RX-...	12109911
Serotonin 2 (5-HT2) receptor	Ki	=	43.0	nM	7.37	The binding affinity at the Histamine H2 receptor determined using [3H]APT	12109911
D(4) dopamine receptor	Ki	=	47.0	nM	7.33	The binding affinity at the Dopamine receptor D4 determined using [3H]YM-09151-2	12109911
Adrenergic receptor alpha-1	Ki	=	74.0	nM	7.13	The binding affinity at Alpha-1 adrenergic receptor determined using [3H]prazosi...	12109911
5-hydroxytryptamine receptor 1D	Ki	=	80.0	nM	7.1	The binding affinity at 5-hydroxytryptamine 1D receptor was determined using [3H...	12109911
D(3) dopamine receptor	Ki	=	100.0	nM	7.0	The binding affinity at the Dopamine receptor D3 determined using [3H]spiperone	12109911
5-hydroxytryptamine receptor 1A	Ki	=	255.0	nM	6.59	The binding affinity at the 5-hydroxytryptamine 1A receptor determined using [3H...	12109911
Serotonin 3 (5-HT3) receptor	Ki	=	1650.0	nM	5.78	The binding affinity at 5-hydroxytryptamine 3 receptor was determined using [3H]...	12109911
Norepinephrine transporter	IC50	=	2860.0	nM	5.54	The binding affinity at the Norepinephrine transporter reuptake sites determined...	12109911

Literature References

PubMed	DOI	Target Context	# Activities
12109911	10.1021/jm010566d	Rattus norvegicus	4
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