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Compound Detail

CHEMBL164471

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O=C1c2ccoc2CCC1CCN1CCC(c2noc3cc(F)ccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL164471
Phase Preclinical
Structure Type MOL
InChI Key QKOGDLJCRXBSED-UHFFFAOYSA-N

Known Names

QF-0703B
5
Targets
10
Activities
2
Assay Types
0
PK Parameters
9
Publications
1
Known Names

Molecular Properties

382.4
MW (Da)
4.57
ALogP
5
HBA
0
HBD
59.5
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H23FN2O3
MW 382.44
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.64

Activity Summary

Ki 8 meas. best 9.25
Kd 2 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 9.25 9.1767 0.6 3
5-hydroxytryptamine receptor 2A
CHEMBL322
 Kd 9.25 9.25 0.6 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.97 8.97 1.1 1
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 7.46 7.36 34.7 3
D(2) dopamine receptor
CHEMBL217
 Ki 7.34 7.34 45.7 1
5-hydroxytryptamine receptor 2B
CHEMBL323
 Kd 6.3 6.3 501.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Kd = 0.5623 nM 9.25 Negative log concentration of antagonist on 5-hydroxytryptamine 2A receptor in r... 11754579
5-hydroxytryptamine receptor 2A Ki = 0.5623 nM 9.25 Antagonist activity at human cloned 5HT2A receptor 18783204
5-hydroxytryptamine receptor 2A Ki = 0.7244 nM 9.14 Inhibitory constant for human 5-hydroxytryptamine 2A receptor transfected in to ... 11754579
5-hydroxytryptamine receptor 2A Ki = 0.7244 nM 9.14 Displacement of [3H]ketanserin from human cloned 5HT2A receptor 18783204
5-hydroxytryptamine receptor 2A Ki = 1.072 nM 8.97 Inhibitory constant on 5-hydroxytryptamine 2A receptor of Rat frontal cortex 11754579
5-hydroxytryptamine receptor 2C Ki = 34.67 nM 7.46 Inhibitory constant on human 5-hydroxytryptamine 2C receptor transfected in to H... 11754579
5-hydroxytryptamine receptor 2C Ki = 34.67 nM 7.46 Displacement of [3H]mesulergine from human cloned 5HT2C receptor 18783204
D(2) dopamine receptor Ki = 45.71 nM 7.34 Displacement of [3H]spiperone from human cloned dopamine D2 receptor 18783204
5-hydroxytryptamine receptor 2C Ki = 69.18 nM 7.16 Inhibitory constant was determined on 5-hydroxytryptamine 2C receptor of Bovine ... 11754579
5-hydroxytryptamine receptor 2B Kd = 501.19 nM 6.3 Negative log concentration of antagonist was determined on 5-hydroxytryptamine 2... 11754579

Literature References

PubMed DOI Target Context # Activities
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2A 3
11754579 10.1021/jm011014y 5-hydroxytryptamine receptor 2C 2
18783204 10.1021/jm800602w 5-hydroxytryptamine receptor 2A 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
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