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Compound Detail

CHEMBL4866058

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Clc1ccc2c(c1)CC(CCN1CCN(c3ccccn3)CC1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4866058
Phase Preclinical
Structure Type MOL
InChI Key HVROSOVHMGPEMN-UHFFFAOYSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

341.9
MW (Da)
3.66
ALogP
3
HBA
0
HBD
19.4
PSA (Ų)
0.85
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 C20H24ClN3
MW 341.89
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.59

Activity Summary

Ki 14 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
5-hydroxytryptamine receptor 1A
CHEMBL214
 Ki 8.21 8.21 6.1 2
D(4) dopamine receptor
CHEMBL219
 Ki 7.36 7.36 43.6 2
5-hydroxytryptamine receptor 7
CHEMBL3155
 Ki 7.35 7.345 45.0 2
5-hydroxytryptamine receptor 2A
CHEMBL224
 Ki 6.96 6.96 109.7 2
D(3) dopamine receptor
CHEMBL234
 Ki 6.61 6.61 245.5 2
D(2) dopamine receptor
CHEMBL217
 Ki 5.91 5.91 1230.3 2
5-hydroxytryptamine receptor 2C
CHEMBL225
 Ki 5.56 5.56 2729.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
5-hydroxytryptamine receptor 1A Ki = 6.1 nM 8.21 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
5-hydroxytryptamine receptor 1A Ki = 6.166 nM 8.21 Displacement of [3H]-8-OH-DPAT from human 5-HT1A receptor incubated for 1 hr by ... 33582388
D(4) dopamine receptor Ki = 44.0 nM 7.36 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
D(4) dopamine receptor Ki = 43.65 nM 7.36 Displacement of [3H]N-methylspiperone from human dopamine D4 receptor incubated ... 33582388
5-hydroxytryptamine receptor 7 Ki = 45.0 nM 7.35 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 7 Ki = 45.71 nM 7.34 Displacement of [3H]-LSD from human 5-HT7 receptor incubated for 1 hr by liquid ... 33582388
5-hydroxytryptamine receptor 2A Ki = 110.0 nM 6.96 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
5-hydroxytryptamine receptor 2A Ki = 109.65 nM 6.96 Displacement of [3H]-Ketanserin from human 5-HT2A receptor incubated for 1 hr by... 33582388
D(3) dopamine receptor Ki = 247.0 nM 6.61 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
D(3) dopamine receptor Ki = 245.47 nM 6.61 Displacement of [3H]N-methylspiperone from human dopamine D3 receptor incubated ... 33582388
D(2) dopamine receptor Ki = 1234.0 nM 5.91 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 33582388
D(2) dopamine receptor Ki = 1230.27 nM 5.91 Displacement of [3H]N-methylspiperone from human dopamine D2 receptor incubated ... 33582388
5-hydroxytryptamine receptor 2C Ki = 2729.0 nM 5.56 Displacement of [3H]-Mesulergine from human 5-HT2C receptor incubated for 1 hr b... 33582388
5-hydroxytryptamine receptor 2C Ki = 2754.23 nM 5.56 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(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