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Compound Detail

CHEMBL4789472

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O=C(CCCN1C2CCC1CN(c1ccc(Cl)cn1)C2)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4789472
Phase Preclinical
Structure Type MOL
InChI Key UPBSKELQKAHWLX-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

387.9
MW (Da)
4.19
ALogP
4
HBA
0
HBD
36.4
PSA (Ų)
0.70
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 C21H23ClFN3O
MW 387.89
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.69

Activity Summary

Ki 16 meas. best 7.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 7.29 7.29 51.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.11 7.11 77.6 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.92 6.92 119.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 6.62 6.61 241.0 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.48 6.475 331.1 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.0 6.0 1000.0 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.9 5.9 1249.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.87 5.87 1349.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 2A Ki = 51.0 nM 7.29 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
5-hydroxytryptamine receptor 2A Ki = 51.29 nM 7.29 Displacement of [3H]-ketanserin from human 5HT2A receptor by liquid scintillatio... 33338898
5-hydroxytryptamine receptor 1A Ki = 78.0 nM 7.11 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
5-hydroxytryptamine receptor 1A Ki = 77.62 nM 7.11 Displacement of [3H]-8-OH-DPAT from human 5HT1A receptor by liquid scintillation... 33338898
D(4) dopamine receptor Ki = 119.0 nM 6.92 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
D(4) dopamine receptor Ki = 120.23 nM 6.92 Displacement of [3H]-N-methylspiperone from human dopamine D4 receptor by liquid... 33338898
Sodium-dependent serotonin transporter Ki = 241.0 nM 6.62 Displacement of [3H]-citalopram from human SERT by liquid scintillation counting 33338898
Sodium-dependent serotonin transporter Ki = 251.19 nM 6.6 Displacement of [3H]-citalopram from human SERT by liquid scintillation counting 33338898
5-hydroxytryptamine receptor 7 Ki = 331.13 nM 6.48 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
5-hydroxytryptamine receptor 7 Ki = 335.0 nM 6.47 Displacement of [3H]-LSD from human 5HT7 receptor by liquid scintillation counti... 33338898
D(3) dopamine receptor Ki = 1009.0 nM 6.0 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
D(3) dopamine receptor Ki = 1000.0 nM 6.0 Displacement of [3H]-N-methylspiperone from human dopamine D3 receptor by liquid... 33338898
D(2) dopamine receptor Ki = 1249.0 nM 5.9 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898
D(2) dopamine receptor Ki = 1258.93 nM 5.9 Displacement of [3H]-N-methylspiperone from human dopamine D2 receptor by liquid... 33338898
5-hydroxytryptamine receptor 2C Ki = 1362.0 nM 5.87 Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillati... 33338898
5-hydroxytryptamine receptor 2C Ki = 1348.96 nM 5.87 Displacement of [3H]-mesulergine from human 5HT2C receptor by liquid scintillati... 33338898

Literature References

PubMed DOI Target Context # Activities
33338898 10.1016/j.bmc.2020.115943 D(2) dopamine receptor 2
33338898 10.1016/j.bmc.2020.115943 D(3) dopamine receptor 2
33338898 10.1016/j.bmc.2020.115943 D(4) dopamine receptor 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 1A 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 2A 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 2C 2
33338898 10.1016/j.bmc.2020.115943 5-hydroxytryptamine receptor 7 2
33338898 10.1016/j.bmc.2020.115943 Sodium-dependent serotonin transporter 2

Data from ChEMBL 36 via Core Engine