Compound Detail

CHEMBL240045

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CC(C(=O)N1c2ccccc2Sc2ccccc21)c1ccccc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL240045
Phase	Preclinical
Structure Type	MOL
InChI Key	JSTQBEJYZPIVJU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

331.4

MW (Da)

5.62

ALogP

HBA

HBD

20.3

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 8 meas. best 6.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	6.77	6.77	170.0	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	6.75	6.75	180.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.41	6.41	390.0	1
Cholinesterase CHEMBL1914	Ki	6.25	6.25	560.0	1
5-hydroxytryptamine receptor 1A CHEMBL214	Ki	5.96	5.96	1100.0	1
5-hydroxytryptamine receptor 6 CHEMBL3371	Ki	5.92	5.92	1200.0	1
Beta-3 adrenergic receptor CHEMBL246	Ki	5.6	5.6	2500.0	1
D(3) dopamine receptor CHEMBL234	Ki	5.05	5.05	8900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2B	Ki	=	170.0	nM	6.77	Antagonist activity at serotonin 5HT2B receptor (unknown origin) by PDSP assay	23707254
5-hydroxytryptamine receptor 2A	Ki	=	180.0	nM	6.75	Antagonist activity at serotonin 5HT2A receptor (unknown origin) by PDSP assay	23707254
5-hydroxytryptamine receptor 2C	Ki	=	390.0	nM	6.41	Antagonist activity at serotonin 5HT2C receptor (unknown origin) by PDSP assay	23707254
Cholinesterase	Ki	=	560.0	nM	6.25	Inhibition of human plasma BuChE activity	17681768
5-hydroxytryptamine receptor 1A	Ki	=	1100.0	nM	5.96	Antagonist activity at serotonin 5HT1A receptor (unknown origin) by PDSP assay	23707254
5-hydroxytryptamine receptor 6	Ki	=	1200.0	nM	5.92	Antagonist activity at serotonin 5HT6 receptor (unknown origin) by PDSP assay	23707254
Beta-3 adrenergic receptor	Ki	=	2500.0	nM	5.6	Antagonist activity at adrenergic beta3 receptor (unknown origin) by PDSP assay	23707254
D(3) dopamine receptor	Ki	=	8900.0	nM	5.05	Antagonist activity at dopamine D3 receptor (unknown origin) by PDSP assay	23707254

PubMed	DOI	Target Context	# Activities
17681768	10.1016/j.bmc.2007.06.060	Cholinesterase	1
17681768	10.1016/j.bmc.2007.06.060	Acetylcholinesterase	1
23707254	10.1016/j.bmcl.2013.04.082	D(3) dopamine receptor	1
23707254	10.1016/j.bmcl.2013.04.082	Beta-3 adrenergic receptor	1
23707254	10.1016/j.bmcl.2013.04.082	5-hydroxytryptamine receptor 6	1
23707254	10.1016/j.bmcl.2013.04.082	5-hydroxytryptamine receptor 2C	1
23707254	10.1016/j.bmcl.2013.04.082	5-hydroxytryptamine receptor 2B	1
23707254	10.1016/j.bmcl.2013.04.082	5-hydroxytryptamine receptor 1A	1
23707254	10.1016/j.bmcl.2013.04.082	5-hydroxytryptamine receptor 2A	1

Data from ChEMBL 36 via Core Engine