Compound Detail
CHEMBL5631554
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O[C@H]1[C@H](n2cnc3c(NC(C4CC4)C4CC4)nc(Cl)nc32)[C@H]2C[C@@]2(CF)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL5631554 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VDXHEWJPOVXENE-DRYZDSLUSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
407.9
MW (Da)
2.33
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| 5-hydroxytryptamine receptor 2B CHEMBL1833 | Ki | 7.08 | 7.08 | 82.3 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 5.95 | nM | 8.22 | Displacement of [3H]-mesulergine from human A1AR expressed in Flp-In-T-REx-293 c... | 37562117 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 82.3 | nM | 7.08 | Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells asses... | 37562117 |
| 5-hydroxytryptamine receptor 2B | Ki | = | 83.18 | nM | 7.08 | Displacement of [3H]-LSD from human 5-HT2B receptor expressed in HEK cells asses... | 37562117 |
| Adenosine receptor A3 | Ki | = | 3700.0 | nM | 5.43 | 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 2A | 1 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | 5-hydroxytryptamine receptor 2C | 1 |
| 37562117 | 10.1016/j.ejmech.2023.115691 | Adenosine receptor A1 | 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