Compound Detail
CHEMBL493489
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O=CNc1cc(C(O)CNCCOCCOCCNc2ncnc3c2ncn3[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)ccc1O
Basic Information
| ChEMBL ID | CHEMBL493489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOQFITNYMZQCRI-NDIYSDBASA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
577.6
MW (Da)
-1.52
ALogP
15
HBA
8
HBD
225.6
PSA (Ų)
0.05
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.72
EC50 1 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-2 adrenergic receptor CHEMBL5943 | EC50 | 6.75 | 6.75 | 177.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 5.72 | 5.72 | 1907.0 | 1 |
| Beta-2 adrenergic receptor CHEMBL5943 | Ki | 5.64 | 5.64 | 2296.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-2 adrenergic receptor | EC50 | = | 177.0 | nM | 6.75 | Agonist activity at adrenergic beta2 receptor in Syrian hamster DDT1 MF2 cells a... | 18783211 |
| Unchecked | Ki | = | 1907.0 | nM | 5.72 | Displacement of [3H]DPCPX from adenosine A1 receptor in Syrian hamster DDT1 MF2 ... | 18783211 |
| Beta-2 adrenergic receptor | Ki | = | 2296.0 | nM | 5.64 | Displacement of [125I](-)-iodopindolol from adrenergic beta2 receptor in Syrian ... | 18783211 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18783211 | 10.1021/jm800613s | Beta-2 adrenergic receptor | 6 |
| 18783211 | 10.1021/jm800613s | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine