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Compound Detail

CHEMBL4797306

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CN1COc2ccc(OCCCN3CCC(c4noc5cc(F)ccc45)CC3)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4797306
Phase Preclinical
Structure Type MOL
InChI Key KDMVVQOQEKIXTC-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

439.5
MW (Da)
4.04
ALogP
6
HBA
0
HBD
68.0
PSA (Ų)
0.54
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 C24H26FN3O4
MW 439.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.28

Activity Summary

Ki 7 meas. best 8.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.44 7.33 3.6 2
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 7.95 7.95 11.2 1
D(2) dopamine receptor
CHEMBL217
 Ki 7.86 7.86 13.9 1
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 7.61 7.17 24.6 2
D(2) dopamine receptor
CHEMBL339
 Ki 6.16 6.16 698.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 3.6 nM 8.44 Receptor Binding Assay: 5-HT2A:(1) The prepared membrane was applied with buffer... -
5-hydroxytryptamine receptor 7 Ki = 11.2 nM 7.95 Receptor Binding Assay: 5-HT7: (1) The prepared membrane was applied with buffer... -
D(2) dopamine receptor Ki = 13.9 nM 7.86 Receptor Binding Assay: D2:Procedures(1) The prepared membrane was applied with ... -
5-hydroxytryptamine receptor 1A Ki = 24.6 nM 7.61 Receptor Binding Assay: 5-HT1A: (1) The prepared membrane was applied with appro... -
5-hydroxytryptamine receptor 1A Ki = 187.0 nM 6.73 Displacement of [3H](+)8-OH-DPAT from rat cerebral cortex 5HT1A receptor measure... 32877805
5-hydroxytryptamine receptor 2A Ki = 598.0 nM 6.22 Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured ... 32877805
D(2) dopamine receptor Ki = 698.0 nM 6.16 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