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Compound Detail

CHEMBL4865591

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O=C1CCc2cc(OCCCN3CCN(c4ccccn4)CC3)ccc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4865591
Phase Preclinical
Structure Type MOL
InChI Key NBSPIYLVJWAETB-UHFFFAOYSA-N
8
Targets
16
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

366.5
MW (Da)
2.56
ALogP
5
HBA
1
HBD
57.7
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 C21H26N4O2
MW 366.47
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.76

Activity Summary

Ki 16 meas. best 7.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.72 7.705 19.1 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 6.73 6.73 186.2 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.54 6.52 288.4 2
D(4) dopamine receptor
CHEMBL219
 Ki 6.3 6.3 496.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.23 6.21 588.8 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.92 5.92 1192.0 2
Sodium-dependent serotonin transporter
CHEMBL228
 Ki 5.58 5.545 2630.3 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.57 5.57 2667.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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
5-hydroxytryptamine receptor 1A Ki = 20.3 nM 7.69 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 7 Ki = 187.5 nM 6.73 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 7 Ki = 186.21 nM 6.73 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 2A Ki = 288.4 nM 6.54 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
5-hydroxytryptamine receptor 2A Ki = 318.3 nM 6.5 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
D(4) dopamine receptor Ki = 496.0 nM 6.3 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
D(4) dopamine receptor Ki = 501.19 nM 6.3 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
D(3) dopamine receptor Ki = 588.84 nM 6.23 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
D(3) dopamine receptor Ki = 647.5 nM 6.19 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
5-hydroxytryptamine receptor 2C Ki = 1192.0 nM 5.92 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388
5-hydroxytryptamine receptor 2C Ki = 1202.26 nM 5.92 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388
Sodium-dependent serotonin transporter Ki = 2630.27 nM 5.58 Displacement of [3H]-citalopram from human SERT receptor incubated for 1 hr by l... 33582388
D(2) dopamine receptor Ki = 2667.0 nM 5.57 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 33582388
D(2) dopamine receptor Ki = 2691.53 nM 5.57 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 33582388
Sodium-dependent serotonin transporter Ki = 3064.6 nM 5.51 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