Compound Detail

CHEMBL122761

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O=C1c2ccc(Cl)cc2CCC12CCN(CCc1ccccc1)CC2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL122761
Phase	Preclinical
Structure Type	MOL
InChI Key	IWOPGTFNUXEULQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

353.9

MW (Da)

4.79

ALogP

HBA

HBD

20.3

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 7.8

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.8	7.8	16.0	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	7.6	7.6	25.0	1
Sigma non-opioid intracellular receptor 1 CHEMBL287	Ki	7.46	7.46	35.0	1
Serotonin 2 (5-HT2) receptor CHEMBL2095200	Ki	6.92	6.92	119.0	1
Adrenergic receptor alpha-1 CHEMBL1907610	Ki	6.8	6.8	160.0	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.07	6.07	850.0	1
D(2) dopamine receptor CHEMBL217	Ki	5.96	5.96	1100.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	16.0	nM	7.8	Binding affinity for displacement of [3H]ketanserin to human 5-hydroxytryptamine...	11784153
5-hydroxytryptamine receptor 2A	Ki	=	25.0	nM	7.6	Binding affinity for displacement of [3H]ketanserin to rat 5-hydroxytryptamine 2...	11784153
Sigma non-opioid intracellular receptor 1	Ki	=	35.0	nM	7.46	Binding affinity for sigma receptor of guinea pig whole brain using [3H]-SKF- 10...	7905926
Serotonin 2 (5-HT2) receptor	Ki	=	119.0	nM	6.92	Binding affinity for serotonin 5-hydroxytryptamine 2 receptor using [3H]ketanser...	7905926
Adrenergic receptor alpha-1	Ki	=	160.0	nM	6.8	Binding affinity for displacement of [3H]prazosin to rat Alpha-1 adrenergic rece...	11784153
5-hydroxytryptamine receptor 2C	Ki	=	850.0	nM	6.07	Binding affinity for displacement of [3H]mesulergine to human 5-hydroxytryptamin...	11784153
D(2) dopamine receptor	Ki	=	1100.0	nM	5.96	Binding affinity for displacement of [3H]spiperone to human dopamine D2 (hD2) re...	11784153

PubMed	DOI	Target Context	# Activities
11784153	10.1021/jm011030v	5-hydroxytryptamine receptor 2A	2
11784153	10.1021/jm011030v	5-hydroxytryptamine receptor 2C	1
11784153	10.1021/jm011030v	D(2) dopamine receptor	1
11784153	10.1021/jm011030v	Adrenergic receptor alpha-1	1
7905926	10.1021/jm00029a008	Sigma non-opioid intracellular receptor 1	1
7905926	10.1021/jm00029a008	D(2) dopamine receptor	1
7905926	10.1021/jm00029a008	Serotonin 2 (5-HT2) receptor	1
7905926	10.1021/jm00029a008	Mus musculus	1

Data from ChEMBL 36 via Core Engine