Compound Detail
CHEMBL3133081
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CNC(=O)[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)nc(NC)nc32)[C@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL3133081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZKLXTXSQNULGEI-MEQWQQMJSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
391.4
MW (Da)
-0.41
ALogP
10
HBA
5
HBD
146.4
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | EC50 | 6.4 | 6.4 | 398.1 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 5.4 | 5.4 | 3981.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | EC50 | = | 100.0 | nM | 7.0 | Agonist activity at human adenosine A3 receptor expressed in FlpIn-CHO cells ass... | - |
| Adenosine receptor A1 | EC50 | = | 398.11 | nM | 6.4 | Agonist activity at human adenosine A1 receptor expressed in FlpIn-CHO cells ass... | - |
| Adenosine receptor A2a | EC50 | = | 3981.07 | nM | 5.4 | Agonist activity at human adenosine A2A receptor expressed in FlpIn-CHO cells as... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C3MD00364G | Unchecked | 2 |
| - | 10.1039/C3MD00364G | Adenosine receptor A2b | 1 |
| - | 10.1039/C3MD00364G | Adenosine receptor A3 | 1 |
| - | 10.1039/C3MD00364G | Adenosine receptor A1 | 1 |
| - | 10.1039/C3MD00364G | Adenosine receptor A2a | 1 |
| - | 10.1039/C3MD00364G | Adenosine receptors; A1 & A3 | 1 |
Data from ChEMBL 36 via Core Engine