Compound Detail

CHEMBL542436

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Br.Cc1ccc2c(c1O)C[C@@H](C1CCCCC1)O[C@H]2CN

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL542436
Phase	Preclinical
Structure Type	MOL
InChI Key	UEOPEKUWGLOWLD-MOGJOVFKSA-N
Parent Compound	CHEMBL1191350
Active Moiety	CHEMBL1191350

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

275.4

MW (Da)

3.22

ALogP

HBA

HBD

55.5

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 7.27

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 1A CHEMBL273	Ki	7.27	7.27	54.1	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	7.23	7.23	58.4	1
D(1A) dopamine receptor CHEMBL265	Ki	7.06	7.06	86.4	1
D(1) dopamine receptor CHEMBL2368	Ki	7.0	7.0	100.0	1
Serotonin 2 (5-HT2) receptor CHEMBL2093870	Ki	6.62	6.62	242.0	1
Adrenergic receptor alpha-2 CHEMBL2095158	Ki	6.45	6.45	358.0	1
Sodium-dependent dopamine transporter CHEMBL238	Ki	5.73	5.73	1870.0	1
Beta-2 adrenergic receptor CHEMBL2289	Ki	4.72	4.72	19200.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 1A	Ki	=	54.1	nM	7.27	Compound was tested in vitro for binding affinity for 5-hydroxytryptamine 1A rec...	1833546
5-hydroxytryptamine receptor 2C	Ki	=	58.4	nM	7.23	Compound was tested in vitro for binding affinity for 5-hydroxytryptamine 1C rec...	1833546
D(1A) dopamine receptor	Ki	=	86.4	nM	7.06	Binding affinity for dopamine receptor D1	1833546
D(1) dopamine receptor	Ki	=	100.0	nM	7.0	In vitro inhibition of dopamine stimulated adenylate cyclase	1833546
Serotonin 2 (5-HT2) receptor	Ki	=	242.0	nM	6.62	Compound was tested in vitro for binding affinity for 5-hydroxytryptamine 2 rece...	1833546
Adrenergic receptor alpha-2	Ki	=	358.0	nM	6.45	Compound was tested in vitro for binding affinity for alpha-2 adrenergic recepto...	1833546
Sodium-dependent dopamine transporter	Ki	=	1870.0	nM	5.73	In vitro binding affinity for dopamine uptake site	1833546
Beta-2 adrenergic receptor	Ki	=	19200.0	nM	4.72	Compound was tested in vitro for binding affinity for beta receptor	1833546

PubMed	DOI	Target Context	# Activities
1833546	10.1021/jm00114a002	Rattus norvegicus	3
1833546	10.1021/jm00114a002	D(1A) dopamine receptor	1
1833546	10.1021/jm00114a002	D(2) dopamine receptor	1
1833546	10.1021/jm00114a002	D(1) dopamine receptor	1
1833546	10.1021/jm00114a002	5-hydroxytryptamine receptor 1A	1
1833546	10.1021/jm00114a002	5-hydroxytryptamine receptor 2C	1
1833546	10.1021/jm00114a002	Serotonin 2 (5-HT2) receptor	1
1833546	10.1021/jm00114a002	Adrenergic receptor alpha-1	1
1833546	10.1021/jm00114a002	Adrenergic receptor alpha-2	1
1833546	10.1021/jm00114a002	Beta-2 adrenergic receptor	1
1833546	10.1021/jm00114a002	Sodium-dependent dopamine transporter	1

Data from ChEMBL 36 via Core Engine