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Compound Detail

CHEMBL4857597

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O=C1CCc2cc(CCCCN3CCN(c4ccccn4)CC3)ccc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857597
Phase Preclinical
Structure Type MOL
InChI Key NWOBFMIIGQBMFP-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
3.11
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.80
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 C22H28N4O
MW 364.49
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.50

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 8.37 4.1 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.64 7.625 22.9 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.87 6.85 134.9 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.69 6.69 204.2 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.3 6.29 501.2 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.27 6.26 537.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.96 5.95 1096.5 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.95 5.95 1122.0 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 = 4.5 nM 8.35 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 7 Ki = 22.91 nM 7.64 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 7 Ki = 24.5 nM 7.61 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
D(4) dopamine receptor Ki = 134.9 nM 6.87 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
D(4) dopamine receptor Ki = 146.3 nM 6.83 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
D(3) dopamine receptor Ki = 205.5 nM 6.69 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
D(3) dopamine receptor Ki = 204.17 nM 6.69 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
D(2) dopamine receptor Ki = 501.19 nM 6.3 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 33582388
D(2) dopamine receptor Ki = 526.5 nM 6.28 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 33582388
5-hydroxytryptamine receptor 2A Ki = 537.03 nM 6.27 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
5-hydroxytryptamine receptor 2A Ki = 564.3 nM 6.25 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
Sodium-dependent serotonin transporter Ki = 1096.48 nM 5.96 Displacement of [3H]-citalopram from human SERT receptor incubated for 1 hr by l... 33582388
5-hydroxytryptamine receptor 2C Ki = 1130.0 nM 5.95 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388
5-hydroxytryptamine receptor 2C Ki = 1122.02 nM 5.95 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388
Sodium-dependent serotonin transporter Ki = 1143.0 nM 5.94 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