Compound Detail
CHEMBL2064649
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccc(C(C)=O)cc4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2064649 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIYHGQBBSMQHBA-RCGKAVQVSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
460.5
MW (Da)
0.50
ALogP
9
HBA
4
HBD
142.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.59 | 8.59 | 2.6 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2.57 | nM | 8.59 | Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... | 22559880 |
| Adenosine receptor A2a | Ki | = | 5300.0 | nM | 5.28 | Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expre... | 22559880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22559880 | 10.1021/jm300396n | Adenosine receptor A3 | 2 |
| 22559880 | 10.1021/jm300396n | Adenosine receptor A1 | 1 |
| 22559880 | 10.1021/jm300396n | Adenosine receptor A2a | 1 |
| 22559880 | 10.1021/jm300396n | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine