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Compound Detail

CHEMBL4874069

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O=C(CCCN1CCN(c2ccccn2)CC1)c1ccc2c(c1)CCC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4874069
Phase Preclinical
Structure Type MOL
InChI Key OJFGNESHNMETMU-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
3.36
ALogP
4
HBA
0
HBD
36.4
PSA (Ų)
0.75
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 C22H27N3O
MW 349.48
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.61

Activity Summary

Ki 14 meas. best 8.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.28 8.28 5.2 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.86 7.855 13.8 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.12 7.115 75.9 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 6.96 6.955 111.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.46 6.46 345.0 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.43 6.425 371.5 2
D(2) dopamine receptor
CHEMBL217
 Ki 6.16 6.16 691.8 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 5.2 nM 8.28 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 1A Ki = 5.248 nM 8.28 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
D(4) dopamine receptor Ki = 13.8 nM 7.86 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
D(4) dopamine receptor Ki = 14.0 nM 7.85 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
5-hydroxytryptamine receptor 7 Ki = 75.86 nM 7.12 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 7 Ki = 77.0 nM 7.11 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 2C Ki = 111.0 nM 6.96 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388
5-hydroxytryptamine receptor 2C Ki = 112.2 nM 6.95 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388
5-hydroxytryptamine receptor 2A Ki = 345.0 nM 6.46 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
5-hydroxytryptamine receptor 2A Ki = 346.74 nM 6.46 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
D(3) dopamine receptor Ki = 371.54 nM 6.43 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
D(3) dopamine receptor Ki = 376.0 nM 6.42 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
D(2) dopamine receptor Ki = 699.0 nM 6.16 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 33582388
D(2) dopamine receptor Ki = 691.83 nM 6.16 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 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 1

Data from ChEMBL 36 via Core Engine