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Compound Detail

CHEMBL4777373

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CN1CCc2ccc(OCCCN3CCN(c4ccccc4F)CC3)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4777373
Phase Preclinical
Structure Type MOL
InChI Key JSYJUUGAOMCCSL-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

397.5
MW (Da)
3.04
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H28FN3O2
MW 397.49
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.21

Activity Summary

Ki 7 meas. best 7.61

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.61 7.095 24.5 2
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 7.52 7.52 29.9 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.49 7.0 32.1 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.26 7.26 54.8 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.93 6.93 117.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 24.5 nM 7.61 Receptor Binding Assay: 5-HT1A: (1) The prepared membrane was applied with appro... -
5-hydroxytryptamine receptor 7 Ki = 29.9 nM 7.52 Receptor Binding Assay: 5-HT7: (1) The prepared membrane was applied with buffer... -
5-hydroxytryptamine receptor 2A Ki = 32.1 nM 7.49 Receptor Binding Assay: 5-HT2A:(1) The prepared membrane was applied with buffer... -
D(2) dopamine receptor Ki = 54.8 nM 7.26 Receptor Binding Assay: D2:Procedures(1) The prepared membrane was applied with ... -
D(2) dopamine receptor Ki = 117.2 nM 6.93 Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15... 32877805
5-hydroxytryptamine receptor 1A Ki = 262.2 nM 6.58 Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measure... 32877805
5-hydroxytryptamine receptor 2A Ki = 305.7 nM 6.51 Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured ... 32877805

Literature References

PubMed DOI Target Context # Activities
32877805 10.1016/j.ejmech.2020.112709 D(2) dopamine receptor 1
32877805 10.1016/j.ejmech.2020.112709 5-hydroxytryptamine receptor 1A 1
32877805 10.1016/j.ejmech.2020.112709 5-hydroxytryptamine receptor 2A 1

Data from ChEMBL 36 via Core Engine