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Compound Detail

CHEMBL87717

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O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3ccccc3C2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87717
Phase Preclinical
Structure Type MOL
InChI Key AVNSTIVMFUJDDN-UHFFFAOYSA-N
7
Targets
13
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
4.17
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.75
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24FNO2
MW 365.45
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.73

Activity Summary

Ki 9 meas. best 8.6
Kd 4 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.6 8.6 2.5 4
5-hydroxytryptamine receptor 2A
CHEMBL322
 Kd 8.12 8.12 7.6 1
Rattus norvegicus
CHEMBL376
 Kd 8.12 8.12 7.6 1
Unchecked
CHEMBL612545
 Kd 8.12 8.12 7.6 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.15 7.15 70.8 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.78 6.78 166.0 1
5-hydroxytryptamine receptor 2B
CHEMBL323
 Kd 6.43 6.43 371.5 1
D(1A) dopamine receptor
CHEMBL265
 Ki 5.55 5.55 2818.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 2.512 nM 8.6 Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex 11754579
5-hydroxytryptamine receptor 2A Ki = 2.512 nM 8.6 In vitro ability to displace [3H]ketanserin binding from 5-hydroxytryptamine 2A ... 10425088
5-hydroxytryptamine receptor 2A Ki = 2.512 nM 8.6 Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor rat fron... 7914540
5-hydroxytryptamine receptor 2A Ki = 2.512 nM 8.6 Kinetic inhibition constant evaluated by measuring serotonergic activity 10966742
5-hydroxytryptamine receptor 2A Kd = 7.586 nM 8.12 Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in r... 11754579
Unchecked Kd = 7.586 nM 8.12 pA2 value was evaluated by measuring the inhibition of the 5-HT-induced contract... 10425088
Rattus norvegicus Kd = 7.586 nM 8.12 Value was obtained against serotonin-induced (5-HT2A) contractions in rat aorta ... 7914540
D(2) dopamine receptor Ki = 70.79 nM 7.15 In vitro ability to displace [3H]spiperone binding from dopamine receptor D2 in ... 10425088
D(2) dopamine receptor Ki = 70.79 nM 7.15 Inhibition of [3H]-spiperone 23390 binding to dopamine receptor D2 rat striatal ... 7914540
5-hydroxytryptamine receptor 2C Ki = 165.96 nM 6.78 Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine ... 11754579
5-hydroxytryptamine receptor 2B Kd = 371.54 nM 6.43 Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2... 11754579
D(1A) dopamine receptor Ki = 2818.38 nM 5.55 In vitro ability to displace [3H]SCH-23390 binding from Dopamine 1 (D1) receptor... 10425088
D(1A) dopamine receptor Ki = 2818.38 nM 5.55 Inhibition of [3H]-SCH- 23390 binding to dopamine receptor D1 rat striatal membr... 7914540

Literature References

PubMed DOI Target Context # Activities
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2A 2
10425088 10.1021/jm981094e Unchecked 2
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 5-hydroxytryptamine receptor 2A 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