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Compound Detail

CHEMBL159929

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O=C(c1ccc(F)cc1)C1CCN(CCC2CCc3occc3C2=O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL159929
Phase Preclinical
Structure Type MOL
InChI Key GYKDCMFZJCNANX-UHFFFAOYSA-N

Known Names

QF-0702B
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
9
Publications
1
Known Names

Molecular Properties

369.4
MW (Da)
4.15
ALogP
4
HBA
0
HBD
50.5
PSA (Ų)
0.74
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 C22H24FNO3
MW 369.44
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.51

Activity Summary

Ki 6 meas. best 7.71
Kd 2 meas. best 7.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.71 7.71 19.5 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.58 7.345 26.3 2
5-hydroxytryptamine receptor 2A
CHEMBL322
 Kd 7.58 7.58 26.3 1
5-hydroxytryptamine receptor 2B
CHEMBL323
 Kd 6.63 6.63 234.4 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.47 6.465 338.8 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.14 6.14 724.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 19.5 nM 7.71 Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex 11754579
5-hydroxytryptamine receptor 2A Kd = 26.3 nM 7.58 Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in r... 11754579
5-hydroxytryptamine receptor 2A Ki = 26.3 nM 7.58 Antagonist activity at human cloned 5HT2A receptor 18783204
5-hydroxytryptamine receptor 2A Ki = 77.62 nM 7.11 Displacement of [3H]ketanserin from human cloned 5HT2A receptor 18783204
5-hydroxytryptamine receptor 2B Kd = 234.42 nM 6.63 Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2... 11754579
5-hydroxytryptamine receptor 2C Ki = 338.84 nM 6.47 Displacement of [3H]mesulergine from human cloned 5HT2C receptor 18783204
5-hydroxytryptamine receptor 2C Ki = 346.74 nM 6.46 Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine ... 11754579
D(2) dopamine receptor Ki = 724.44 nM 6.14 Displacement of [3H]spiperone from human cloned dopamine D2 receptor 18783204

Literature References

PubMed DOI Target Context # Activities
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2A 2
18783204 10.1021/jm800602w 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
18783204 10.1021/jm800602w D(2) dopamine receptor 1
18783204 10.1021/jm800602w 5-hydroxytryptamine receptor 2C 1
18783204 10.1021/jm800602w Unchecked 1

Data from ChEMBL 36 via Core Engine