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Compound Detail

CHEMBL4788000

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COc1ccccc1N1CCN(CCCOc2ccc3c(c2)C(=O)N(C)CC3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4788000
Phase Preclinical
Structure Type MOL
InChI Key SLPNWORIUMAUFP-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

409.5
MW (Da)
2.91
ALogP
5
HBA
0
HBD
45.2
PSA (Ų)
0.66
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 C24H31N3O3
MW 409.53
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.92

Activity Summary

Ki 7 meas. best 8.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL322
 Ki 8.49 7.245 3.2 2
5-hydroxytryptamine receptor 1A
CHEMBL273
 Ki 8.19 7.075 6.5 2
D(2) dopamine receptor
CHEMBL217
 Ki 8.02 8.02 9.6 1
5-hydroxytryptamine receptor 7
CHEMBL3223
 Ki 7.55 7.55 28.1 1
D(2) dopamine receptor
CHEMBL339
 Ki 6.05 6.05 896.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 3.2 nM 8.49 Receptor Binding Assay: 5-HT2A:(1) The prepared membrane was applied with buffer... -
5-hydroxytryptamine receptor 1A Ki = 6.5 nM 8.19 Receptor Binding Assay: 5-HT1A: (1) The prepared membrane was applied with appro... -
D(2) dopamine receptor Ki = 9.6 nM 8.02 Receptor Binding Assay: D2:Procedures(1) The prepared membrane was applied with ... -
5-hydroxytryptamine receptor 7 Ki = 28.1 nM 7.55 Receptor Binding Assay: 5-HT7: (1) The prepared membrane was applied with buffer... -
D(2) dopamine receptor Ki = 896.0 nM 6.05 Displacement of [3H]spiperone from D2 receptor in rat striatum measured after 15... 32877805
5-hydroxytryptamine receptor 2A Ki = 992.0 nM 6.0 Displacement of [3H]ketanserin from rat cerebral cortex 5HT2A receptor measured ... 32877805
5-hydroxytryptamine receptor 1A Ki = 1109.0 nM 5.96 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