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Compound Detail

CHEMBL87458

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O=C(c1ccc(F)cc1)C1CCN(CCC2Cc3cc(F)ccc3C2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL87458
Phase Preclinical
Structure Type MOL
InChI Key OWXLOVODAGXFLI-UHFFFAOYSA-N
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

383.4
MW (Da)
4.30
ALogP
3
HBA
0
HBD
37.4
PSA (Ų)
0.72
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 C23H23F2NO2
MW 383.44
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.74

Activity Summary

Ki 5 meas. best 8.42
Kd 3 meas. best 8.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.42 8.42 3.8 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Kd 8.12 8.12 7.6 1
Rattus norvegicus
CHEMBL376
 Kd 8.12 8.12 7.6 1
D(2) dopamine receptor
CHEMBL339
 Ki 7.32 7.32 47.9 1
5-hydroxytryptamine receptor 2B
CHEMBL323
 Kd 6.12 6.12 758.6 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.08 6.08 831.8 1
D(1A) dopamine receptor
CHEMBL265
 Ki 5.96 5.96 1096.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 3.802 nM 8.42 Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex 11754579
5-hydroxytryptamine receptor 2A Ki = 3.802 nM 8.42 Inhibition of [3H]ketanserin binding to 5-hydroxytryptamine 2A receptor rat fron... 7914540
5-hydroxytryptamine receptor 2A Kd = 7.586 nM 8.12 Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in r... 11754579
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 = 47.86 nM 7.32 Inhibition of [3H]-spiperone 23390 binding to dopamine receptor D2 rat striatal ... 7914540
5-hydroxytryptamine receptor 2B Kd = 758.58 nM 6.12 Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2... 11754579
5-hydroxytryptamine receptor 2C Ki = 831.76 nM 6.08 Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine ... 11754579
D(1A) dopamine receptor Ki = 1096.48 nM 5.96 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
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2B 1
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2C 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
7914540 10.1021/jm00042a009 D(1A) dopamine receptor 1
7914540 10.1021/jm00042a009 D(2) dopamine receptor 1
7914540 10.1021/jm00042a009 5-hydroxytryptamine receptor 2A 1
7914540 10.1021/jm00042a009 Rattus norvegicus 1
7914540 10.1021/jm00042a009 Dopamine D1 and D2 receptor 1
7914540 10.1021/jm00042a009 Unchecked 1
7914540 10.1021/jm00042a009 Dopamine D2 receptor and serotonin 2a receptor 1

Data from ChEMBL 36 via Core Engine