Compound Detail
CHEMBL5632946
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OC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCCC4)C4CCCCC4)nc(Cl)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL5632946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGRCFWIZJSTQIM-YZSDQEEOSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
490.1
MW (Da)
3.70
ALogP
8
HBA
4
HBD
116.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 6.89 | 6.89 | 128.0 | 2 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.83 | 6.83 | 147.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 4.78 | 4.78 | 16600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2C | Ki | = | 128.0 | nM | 6.89 | Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293... | 37562117 |
| 5-hydroxytryptamine receptor 2C | Ki | = | 128.82 | nM | 6.89 | Displacement of [3H]-Mesulergine from human 5-HT2C expressed in Flp-In-T-REx-293... | 37562117 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 147.0 | nM | 6.83 | Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells asses... | 37562117 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 147.91 | nM | 6.83 | Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells asses... | 37562117 |
| Adenosine receptor A3 | Ki | = | 16600.0 | nM | 4.78 | Displacement of [3H]-CGS21680 from human A3AR expressed in HEK cells assessed as... | 37562117 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37562117 | 10.1016/j.ejmech.2023.115691 | 5-hydroxytryptamine receptor 2B | 2 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | 5-hydroxytryptamine receptor 2C | 2 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | 5-hydroxytryptamine receptor 2A | 1 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | Adenosine receptor A2a | 1 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine