Compound Detail

CHEMBL87026

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O=C(c1ccc(F)cc1)C1CCN(CCC2CCCc3ccccc3C2=O)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL87026
Phase	Preclinical
Structure Type	MOL
InChI Key	KBEZSZDCVSAXFP-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

393.5

MW (Da)

4.95

ALogP

HBA

HBD

37.4

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H28FNO2
MW	393.50
Aromatic Rings	2
Heavy Atoms	29
NP-Likeness	-0.78

Activity Summary

Ki 9 meas. best 7.89

Kd 4 meas. best 7.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	7.89	7.8825	12.9	4
5-hydroxytryptamine receptor 2B CHEMBL323	Kd	7.4	7.4	39.8	1
D(2) dopamine receptor CHEMBL339	Ki	7.33	7.33	46.8	2
5-hydroxytryptamine receptor 2A CHEMBL322	Kd	6.75	6.75	177.8	1
Rattus norvegicus CHEMBL376	Kd	6.75	6.75	177.8	1
Unchecked CHEMBL612545	Kd	6.75	6.75	177.8	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	6.3	6.3	501.2	1
D(1A) dopamine receptor CHEMBL265	Ki	5.89	5.89	1288.2	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2A	Ki	=	12.88	nM	7.89	Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor rat fron...	7914540
5-hydroxytryptamine receptor 2A	Ki	=	13.18	nM	7.88	Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex	11754579
5-hydroxytryptamine receptor 2A	Ki	=	13.18	nM	7.88	In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A ...	10425088
5-hydroxytryptamine receptor 2A	Ki	=	13.18	nM	7.88	Kinetic inhibition constant evaluated by measuring serotonergic activity	10966742
5-hydroxytryptamine receptor 2B	Kd	=	39.81	nM	7.4	Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2...	11754579
D(2) dopamine receptor	Ki	=	46.77	nM	7.33	In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in ...	10425088
D(2) dopamine receptor	Ki	=	46.77	nM	7.33	Inhibition of [3H]-spiperone 23390 binding to dopamine receptor D2 rat striatal ...	7914540
5-hydroxytryptamine receptor 2A	Kd	=	177.83	nM	6.75	Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in r...	11754579
Unchecked	Kd	=	177.83	nM	6.75	pA2 value was evaluated by measuring the inhibition of the 5-HT-induced contract...	10425088
Rattus norvegicus	Kd	=	177.83	nM	6.75	Value was obtained against serotonin-induced (5-HT2A) contractions in rat aorta ...	7914540
5-hydroxytryptamine receptor 2C	Ki	=	501.19	nM	6.3	Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine ...	11754579
D(1A) dopamine receptor	Ki	=	1288.25	nM	5.89	In vitro ability to displace [3H]SCH-23390 binding from Dopamine receptor D1 in ...	10425088
D(1A) dopamine receptor	Ki	=	1288.25	nM	5.89	Inhibition of [3H]-SCH- 23390 binding to dopamine receptor D1 rat striatal membr...	7914540

Literature References

PubMed	DOI	Target Context	# Activities
10425088	10.1021/jm981094e	5-hydroxytryptamine receptor 2A	2
11754579	10.1021/jm011014y	5-hydroxytryptamine receptor 2A	2
10425088	10.1021/jm981094e	Unchecked	1
10966742	10.1021/jm000941m	5-hydroxytryptamine receptor 2A	1
7914540	10.1021/jm00042a009	Dopamine D2 receptor and serotonin 2a receptor	1
7914540	10.1021/jm00042a009	Unchecked	1
7914540	10.1021/jm00042a009	Dopamine D1 and D2 receptor	1
7914540	10.1021/jm00042a009	Rattus norvegicus	1
7914540	10.1021/jm00042a009	5-hydroxytryptamine receptor 2A	1
7914540	10.1021/jm00042a009	D(2) dopamine receptor	1
7914540	10.1021/jm00042a009	D(1A) dopamine receptor	1
10425088	10.1021/jm981094e	D(2) dopamine receptor	1
10425088	10.1021/jm981094e	D(1A) dopamine receptor	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