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Compound Detail

CHEMBL4870361

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O=C1CCc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4870361
Phase Preclinical
Structure Type MOL
InChI Key ZKLWDLIUAFTPCZ-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.80
ALogP
5
HBA
0
HBD
45.7
PSA (Ų)
0.75
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 C21H25N3O2
MW 351.45
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.39

Activity Summary

Ki 12 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.72 7.72 19.0 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.92 6.92 120.2 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.79 6.79 161.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.54 6.54 286.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.0 6.0 1000.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 5.85 5.825 1412.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 19.0 nM 7.72 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 1A Ki = 19.05 nM 7.72 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
D(4) dopamine receptor Ki = 121.0 nM 6.92 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
D(4) dopamine receptor Ki = 120.23 nM 6.92 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
5-hydroxytryptamine receptor 2A Ki = 161.0 nM 6.79 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
5-hydroxytryptamine receptor 2A Ki = 162.18 nM 6.79 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
D(3) dopamine receptor Ki = 286.0 nM 6.54 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
D(3) dopamine receptor Ki = 288.4 nM 6.54 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
5-hydroxytryptamine receptor 2C Ki = 1005.0 nM 6.0 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388
5-hydroxytryptamine receptor 2C Ki = 1000.0 nM 6.0 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388
5-hydroxytryptamine receptor 7 Ki = 1412.54 nM 5.85 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 7 Ki = 1598.0 nM 5.8 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388

Literature References

PubMed DOI Target Context # Activities
33582388 10.1016/j.ejmech.2021.113243 D(3) dopamine receptor 2
33582388 10.1016/j.ejmech.2021.113243 D(4) dopamine receptor 2
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 1A 2
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 2A 2
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 2C 2
33582388 10.1016/j.ejmech.2021.113243 5-hydroxytryptamine receptor 7 2
33582388 10.1016/j.ejmech.2021.113243 D(2) dopamine receptor 1
33582388 10.1016/j.ejmech.2021.113243 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine