Compound Detail
CHEMBL573125
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CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#CCCCCC(=O)OC)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL573125 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AANUKDYJZPKTKN-HRKXUHDCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
567.0
MW (Da)
2.21
ALogP
10
HBA
4
HBD
151.5
PSA (Ų)
0.17
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.96 | 7.96 | 11.1 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.45 | 5.45 | 3540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 11.1 | nM | 7.96 | Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expre... | 19499950 |
| Adenosine receptor A2a | Ki | = | 3540.0 | nM | 5.45 | Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK2... | 19499950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19499950 | 10.1021/jm900426g | Adenosine receptor A3 | 2 |
| 19499950 | 10.1021/jm900426g | Adenosine receptor A1 | 1 |
| 19499950 | 10.1021/jm900426g | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine