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Compound Detail

CHEMBL4857665

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O=C1c2ccc(Cl)cc2CC1CCCCN1CCN(c2ccccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857665
Phase Preclinical
Structure Type MOL
InChI Key YQSDVKUMLQLWSX-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

383.9
MW (Da)
4.08
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 C22H26ClN3O
MW 383.92
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.16

Activity Summary

Ki 16 meas. best 8.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.39 8.375 4.1 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.83 7.825 14.8 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.19 7.19 64.0 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.44 6.435 363.1 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.4 6.38 398.1 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.01 5.97 977.2 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.98 5.98 1047.1 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.72 5.69 1905.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 4.074 nM 8.39 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 1A Ki = 4.4 nM 8.36 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 7 Ki = 14.79 nM 7.83 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 7 Ki = 15.0 nM 7.82 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
D(4) dopamine receptor Ki = 64.0 nM 7.19 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
D(4) dopamine receptor Ki = 64.57 nM 7.19 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
5-hydroxytryptamine receptor 2C Ki = 363.08 nM 6.44 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388
5-hydroxytryptamine receptor 2C Ki = 367.0 nM 6.43 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388
5-hydroxytryptamine receptor 2A Ki = 398.11 nM 6.4 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
5-hydroxytryptamine receptor 2A Ki = 440.3 nM 6.36 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
D(3) dopamine receptor Ki = 977.24 nM 6.01 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
D(2) dopamine receptor Ki = 1056.0 nM 5.98 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 33582388
D(2) dopamine receptor Ki = 1047.13 nM 5.98 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 33582388
D(3) dopamine receptor Ki = 1167.5 nM 5.93 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
Sodium-dependent serotonin transporter Ki = 1905.46 nM 5.72 Displacement of [3H]-citalopram from human SERT receptor incubated for 1 hr by l... 33582388
Sodium-dependent serotonin transporter Ki = 2184.0 nM 5.66 Displacement of [3H]-citalopram from human SERT receptor incubated for 1 hr by l... 33582388

Literature References

PubMed DOI Target Context # Activities
33582388 10.1016/j.ejmech.2021.113243 D(2) dopamine receptor 2
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 Sodium-dependent serotonin transporter 2

Data from ChEMBL 36 via Core Engine