Compound Detail
CHEMBL4645308
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O=C1[C@@H]2[C@H]3CC[C@H](C3)[C@@H]2C(=O)N1CCCCCCN1CCN(c2ccccc2Cl)CC1
Basic Information
| ChEMBL ID | CHEMBL4645308 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRGSUAGMMWSFMF-ZIIYYELXSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
444.0
MW (Da)
4.05
ALogP
4
HBA
0
HBD
43.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 6.7 | 6.7 | 198.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 6.27 | 6.27 | 541.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 5.79 | 5.79 | 1641.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | Ki | = | 12.0 | nM | 7.92 | Displacement of [3H]8-OH-DPAT from human 5HT1A receptor expressed in HEK293 cell... | 32247749 |
| D(2) dopamine receptor | Ki | = | 35.0 | nM | 7.46 | Displacement of [3H]-raclopride from human D2L receptor expressed in HEK293 cell... | 32247749 |
| 5-hydroxytryptamine receptor 7 | Ki | = | 198.0 | nM | 6.7 | Displacement of [3H]-5-CT from human 5HT7b receptor expressed in HEK293 cell mem... | 32247749 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 541.0 | nM | 6.27 | Displacement of [3H]-ketanserin from recombinant human 5HT2A receptor expressed ... | 32247749 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 1641.0 | nM | 5.79 | Displacement of [3H]-LSD from human 5HT6 receptor expressed in HEK293 cell membr... | 32247749 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32247749 | 10.1016/j.bmc.2020.115459 | D(2) dopamine receptor | 1 |
| 32247749 | 10.1016/j.bmc.2020.115459 | 5-hydroxytryptamine receptor 1A | 1 |
| 32247749 | 10.1016/j.bmc.2020.115459 | 5-hydroxytryptamine receptor 2A | 1 |
| 32247749 | 10.1016/j.bmc.2020.115459 | 5-hydroxytryptamine receptor 6 | 1 |
| 32247749 | 10.1016/j.bmc.2020.115459 | 5-hydroxytryptamine receptor 7 | 1 |
Data from ChEMBL 36 via Core Engine