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Compound Detail

CHEMBL4781390

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CN1CCc2ccc(OCCCCN3CCN(c4cccc(C(F)(F)F)c4)CC3)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781390
Phase Preclinical
Structure Type MOL
InChI Key NWSWBVKRQJZUCZ-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

461.5
MW (Da)
4.31
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30F3N3O2
MW 461.53
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.16

Activity Summary

Ki 7 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.0 7.44 9.9 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.93 6.955 11.8 2
D(2) dopamine receptor
CHEMBL217
 Ki 7.76 7.76 17.2 1
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 7.63 7.63 23.6 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.58 6.58 261.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 9.9 nM 8.0 Receptor Binding Assay: 5-HT2A:(1) The prepared membrane was applied with buffer... -
5-hydroxytryptamine receptor 1A Ki = 11.8 nM 7.93 Receptor Binding Assay: 5-HT1A: (1) The prepared membrane was applied with appro... -
D(2) dopamine receptor Ki = 17.2 nM 7.76 Receptor Binding Assay: D2:Procedures(1) The prepared membrane was applied with ... -
5-hydroxytryptamine receptor 7 Ki = 23.6 nM 7.63 Receptor Binding Assay: 5-HT7: (1) The prepared membrane was applied with buffer... -
5-hydroxytryptamine receptor 2A Ki = 131.5 nM 6.88 Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured ... 32877805
D(2) dopamine receptor Ki = 261.4 nM 6.58 Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15... 32877805
5-hydroxytryptamine receptor 1A Ki = 1039.0 nM 5.98 Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measure... 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