Compound Detail
CHEMBL5632033
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CSC[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC(C4CCCC4)C4CCCC4)nc(SC)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL5632033 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBQNVPYXBCNLOR-YZSDQEEOSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
503.7
MW (Da)
4.35
ALogP
9
HBA
3
HBD
96.1
PSA (Ų)
0.36
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 6.65 | 6.65 | 222.0 | 2 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.18 | 5.18 | 6620.0 | 1 |
| 5-hydroxytryptamine receptor 2A CHEMBL224 | Ki | 5.03 | 5.03 | 9300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 2B | Ki | = | 222.0 | nM | 6.65 | Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells asses... | 37562117 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 223.87 | nM | 6.65 | Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells asses... | 37562117 |
| Alpha-2B adrenergic receptor | Ki | = | 1200.0 | nM | 5.92 | Binding affinity to alpha2B receptor (unknown origin) assessed as inhibition con... | 37562117 |
| Adenosine receptor A3 | Ki | = | 6620.0 | nM | 5.18 | Displacement of [3H]-CGS21680 from human A3AR expressed in HEK cells assessed as... | 37562117 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 9300.0 | nM | 5.03 | Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 ce... | 37562117 |
| 5-hydroxytryptamine receptor 2A | Ki | = | 9332.54 | nM | 5.03 | Displacement of [3H]ketanserin from human 5-HT2A receptor expressed in HEK293 ce... | 37562117 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37562117 | 10.1016/j.ejmech.2023.115691 | 5-hydroxytryptamine receptor 2A | 2 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | 5-hydroxytryptamine receptor 2B | 2 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | 5-hydroxytryptamine receptor 2C | 1 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | Adenosine receptor A2a | 1 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | Adenosine receptor A3 | 1 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | Alpha-2B adrenergic receptor | 1 |
Data from ChEMBL 36 via Core Engine