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Compound Detail

CHEMBL4795213

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CN1CCc2ccc(OCC(O)CN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795213
Phase Preclinical
Structure Type MOL
InChI Key BCMNXZCLONGCPJ-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
3.21
ALogP
6
HBA
1
HBD
79.0
PSA (Ų)
0.62
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 C25H28FN3O4
MW 453.51
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.96

Activity Summary

Ki 7 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.41 7.24 3.9 2
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 7.99 7.99 10.2 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.82 7.82 15.1 1
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 7.8 6.96 15.9 2
D(2) dopamine receptor
CHEMBL339
 Ki 5.91 5.91 1237.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 3.9 nM 8.41 Receptor Binding Assay: 5-HT1A: (1) The prepared membrane was applied with appro... -
5-hydroxytryptamine receptor 7 Ki = 10.2 nM 7.99 Receptor Binding Assay: 5-HT7: (1) The prepared membrane was applied with buffer... -
D(2) dopamine receptor Ki = 15.1 nM 7.82 Receptor Binding Assay: D2:Procedures(1) The prepared membrane was applied with ... -
5-hydroxytryptamine receptor 2A Ki = 15.9 nM 7.8 Receptor Binding Assay: 5-HT2A:(1) The prepared membrane was applied with buffer... -
5-hydroxytryptamine receptor 2A Ki = 768.0 nM 6.12 Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured ... 32877805
5-hydroxytryptamine receptor 1A Ki = 856.0 nM 6.07 Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measure... 32877805
D(2) dopamine receptor Ki = 1237.0 nM 5.91 Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15... 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