Compound Detail

CHEMBL143022

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O=C1CC(CN2CCC(C(=O)c3ccc(F)cc3)CC2)Cc2occc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL143022
Phase	Preclinical
Structure Type	MOL
InChI Key	XFBPGUPMMWBWAS-UHFFFAOYSA-N

QF-1003B

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

355.4

MW (Da)

3.76

ALogP

HBA

HBD

50.5

PSA (Å²)

0.78

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 9 meas. best 7.29

Kd 3 meas. best 7.28

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	7.29	7.29	51.3	2
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.28	7.15	52.5	2
5-hydroxytryptamine receptor 2A CHEMBL322	Kd	7.28	7.28	52.5	1
Unchecked CHEMBL612545	Ki	7.04	7.04	91.2	1
D(2) dopamine receptor CHEMBL339	Ki	7.02	7.02	95.5	1
D(2) dopamine receptor CHEMBL217	Ki	6.82	6.82	151.4	1
D(1A) dopamine receptor CHEMBL265	Ki	6.71	6.71	195.0	1
5-hydroxytryptamine receptor 2B CHEMBL323	Kd	6.71	6.71	195.0	2
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.81	5.81	1548.8	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	51.29	nM	7.29	Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex	11754579
5-hydroxytryptamine receptor 2A	Ki	=	51.29	nM	7.29	In vitro affinity against serotonin ( 5-hydroxytryptamine 2A receptor ) receptor	11101359
5-hydroxytryptamine receptor 2A	Kd	=	52.48	nM	7.28	Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in r...	11754579
5-hydroxytryptamine receptor 2A	Ki	=	52.48	nM	7.28	Antagonist activity at human cloned 5HT2A receptor	18783204
Unchecked	Ki	=	91.2	nM	7.04	In vitro affinity against Dopamine receptor D4	11101359
D(2) dopamine receptor	Ki	=	95.5	nM	7.02	Affinity against Dopamine receptor D2	11101359
5-hydroxytryptamine receptor 2A	Ki	=	95.5	nM	7.02	Displacement of [3H]ketanserin from human cloned 5HT2A receptor	18783204
D(2) dopamine receptor	Ki	=	151.36	nM	6.82	Displacement of [3H]spiperone from human cloned dopamine D2 receptor	18783204
5-hydroxytryptamine receptor 2B	Kd	=	194.98	nM	6.71	Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2...	11754579
5-hydroxytryptamine receptor 2B	Kd	=	194.98	nM	6.71	Compound was evaluated for antagonism against serotonin (5-hydroxytryptamine 2B)...	11101359
D(1A) dopamine receptor	Ki	=	194.98	nM	6.71	In vitro affinity against Dopamine receptor D1	11101359
5-hydroxytryptamine receptor 2C	Ki	=	1548.82	nM	5.81	Displacement of [3H]mesulergine from human cloned 5HT2C receptor	18783204

PubMed	DOI	Target Context	# Activities
11101359	10.1021/jm0009890	Unchecked	4
11754579	10.1021/jm011014y	5-hydroxytryptamine receptor 2A	2
18783204	10.1021/jm800602w	5-hydroxytryptamine receptor 2A	2
11101359	10.1021/jm0009890	Mus musculus	2
18783204	10.1021/jm800602w	Unchecked	1
18783204	10.1021/jm800602w	5-hydroxytryptamine receptor 2C	1
18783204	10.1021/jm800602w	D(2) dopamine receptor	1
11101359	10.1021/jm0009890	Rattus norvegicus	1
11101359	10.1021/jm0009890	5-hydroxytryptamine receptor 2B	1
11101359	10.1021/jm0009890	Dopamine D2 receptor and serotonin 2a receptor	1
11101359	10.1021/jm0009890	D(2) dopamine receptor	1
11101359	10.1021/jm0009890	D(1A) dopamine receptor	1
11101359	10.1021/jm0009890	5-hydroxytryptamine receptor 2C	1
11101359	10.1021/jm0009890	5-hydroxytryptamine receptor 2A	1
11754579	10.1021/jm011014y	Serotonin receptor 2a and 2c (5HT2A and 5HT2C)	1
11754579	10.1021/jm011014y	Serotonin receptor 2a and 2b (5HT2A and 5HT2B)	1
11754579	10.1021/jm011014y	5-hydroxytryptamine receptor 2C	1
11754579	10.1021/jm011014y	5-hydroxytryptamine receptor 2B	1

Data from ChEMBL 36 via Core Engine