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Compound Detail

CHEMBL4872800

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O=C1c2ccc(Cl)cc2CC1CCN1CCN(c2ccccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4872800
Phase Preclinical
Structure Type MOL
InChI Key UAVSIHCMQXGAIV-UHFFFAOYSA-N
5
Targets
10
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

355.9
MW (Da)
3.30
ALogP
4
HBA
0
HBD
36.4
PSA (Ų)
0.84
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H22ClN3O
MW 355.87
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.31

Activity Summary

Ki 10 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.85 7.845 14.0 2
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 7.5 7.5 31.6 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.19 7.19 64.6 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.95 6.95 112.2 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.7 5.7 1980.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 7 Ki = 14.0 nM 7.85 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 7 Ki = 14.45 nM 7.84 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 1A Ki = 32.0 nM 7.5 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 1A Ki = 31.62 nM 7.5 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
D(4) dopamine receptor Ki = 65.0 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 2A Ki = 113.0 nM 6.95 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
5-hydroxytryptamine receptor 2A Ki = 112.2 nM 6.95 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
5-hydroxytryptamine receptor 2C Ki = 1980.0 nM 5.7 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388
5-hydroxytryptamine receptor 2C Ki = 1995.26 nM 5.7 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388

Literature References

PubMed DOI Target Context # Activities
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 D(2) dopamine receptor 1
33582388 10.1016/j.ejmech.2021.113243 D(3) dopamine receptor 1
33582388 10.1016/j.ejmech.2021.113243 Sodium-dependent serotonin transporter 1

Data from ChEMBL 36 via Core Engine