Compound Detail

CHEMBL95098

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O=C(CCCN1CCN(CCC2Cc3ccccc3C2=O)CC1)c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL95098
Phase	Preclinical
Structure Type	MOL
InChI Key	ZOXIJGNVMSVOEF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

408.5

MW (Da)

3.85

ALogP

HBA

HBD

40.6

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 7.17

Kd 3 meas. best 7.5

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
5-hydroxytryptamine receptor 2B CHEMBL323	Kd	7.5	7.5	31.6	1
5-hydroxytryptamine receptor 2A CHEMBL322	Kd	7.3	7.3	50.1	1
Unchecked CHEMBL612545	Kd	7.3	7.3	50.1	1
5-hydroxytryptamine receptor 2A CHEMBL224	Ki	7.17	7.17	67.6	1
D(2) dopamine receptor CHEMBL339	Ki	7.17	7.17	67.6	1
5-hydroxytryptamine receptor 2A CHEMBL322	Ki	6.91	6.91	123.0	3
D(1A) dopamine receptor CHEMBL265	Ki	5.88	5.88	1318.3	1
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.21	5.21	6165.9	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
5-hydroxytryptamine receptor 2B	Kd	=	31.62	nM	7.5	Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2...	11754579
5-hydroxytryptamine receptor 2A	Kd	=	50.12	nM	7.3	Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in r...	11754579
Unchecked	Kd	=	50.12	nM	7.3	pA2 value was evaluated by measuring the inhibition of the 5-HT-induced contract...	10425088
5-hydroxytryptamine receptor 2A	Ki	=	67.61	nM	7.17	Inhibitory constant for human 5-hydroxytryptamine 2A receptor transfected in to ...	11754579
D(2) dopamine receptor	Ki	=	67.61	nM	7.17	In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in ...	10425088
5-hydroxytryptamine receptor 2A	Ki	=	123.03	nM	6.91	Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex	11754579
5-hydroxytryptamine receptor 2A	Ki	=	123.03	nM	6.91	In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A ...	10425088
5-hydroxytryptamine receptor 2A	Ki	=	123.03	nM	6.91	Kinetic inhibition constant evaluated by measuring serotonergic activity	10966742
D(1A) dopamine receptor	Ki	=	1318.26	nM	5.88	In vitro ability to displace [3H]SCH-23390 binding from Dopamine 1 (D1) receptor...	10425088
5-hydroxytryptamine receptor 2C	Ki	=	6165.95	nM	5.21	Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine ...	11754579

PubMed	DOI	Target Context	# Activities
11754579	10.1021/jm011014y	5-hydroxytryptamine receptor 2A	3
11754579	10.1021/jm011014y	5-hydroxytryptamine receptor 2C	2
10425088	10.1021/jm981094e	Unchecked	2
11754579	10.1021/jm011014y	5-hydroxytryptamine receptor 2B	1
11754579	10.1021/jm011014y	Serotonin receptor 2a and 2b (5HT2A and 5HT2B)	1
11754579	10.1021/jm011014y	Serotonin receptor 2a and 2c (5HT2A and 5HT2C)	1
10425088	10.1021/jm981094e	D(1A) dopamine receptor	1
10425088	10.1021/jm981094e	D(2) dopamine receptor	1
10425088	10.1021/jm981094e	5-hydroxytryptamine receptor 2A	1
10966742	10.1021/jm000941m	5-hydroxytryptamine receptor 2A	1

Data from ChEMBL 36 via Core Engine