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Compound Detail

CHEMBL4866053

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OC1c2ccc(F)cc2CC1CCN1CCN(c2ccccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866053
Phase Preclinical
Structure Type MOL
InChI Key RUOVJGSFCGUFDC-UHFFFAOYSA-N
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

341.4
MW (Da)
2.64
ALogP
4
HBA
1
HBD
39.6
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24FN3O
MW 341.43
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.13

Activity Summary

Ki 7 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.1 8.1 8.0 1
D(4) dopamine receptor
CHEMBL219
 Ki 8.1 8.1 7.9 1
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.21 7.21 62.0 1
D(3) dopamine receptor
CHEMBL234
 Ki 6.46 6.46 347.0 1
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.41 6.41 392.0 1
D(2) dopamine receptor
CHEMBL217
 Ki 6.29 6.29 510.0 1
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.24 6.24 580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
D(4) dopamine receptor Ki = 7.9 nM 8.1 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
5-hydroxytryptamine receptor 1A Ki = 8.0 nM 8.1 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 7 Ki = 62.0 nM 7.21 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
D(3) dopamine receptor Ki = 347.0 nM 6.46 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
Sodium-dependent serotonin transporter Ki = 392.0 nM 6.41 Displacement of [3H]-citalopram from human SERT receptor incubated for 1 hr by l... 33582388
D(2) dopamine receptor Ki = 510.0 nM 6.29 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 33582388
5-hydroxytryptamine receptor 2A Ki = 580.0 nM 6.24 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388

Literature References

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

Data from ChEMBL 36 via Core Engine