Compound Detail
CHEMBL2064656
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NCc4cccc(Cl)c4)nc(C#Cc4cccc(Cl)c4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2064656 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HTKXWXIDHKYUPT-WANRRHMFSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
563.5
MW (Da)
3.17
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL1075269 | Ki | 8.62 | 8.62 | 2.4 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.76 | 5.76 | 1740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 2.39 | nM | 8.62 | Displacement of [3H]CGS21680 from mouse adenosine A3 receptor expressed in HEK29... | 22559880 |
| Adenosine receptor A3 | Ki | = | 4.45 | nM | 8.35 | Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... | 22559880 |
| Adenosine receptor A2a | Ki | = | 1740.0 | nM | 5.76 | 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 | 3 |
| 22559880 | 10.1021/jm300396n | Adenosine receptor A1 | 2 |
| 22559880 | 10.1021/jm300396n | Adenosine receptor A2a | 2 |
| 22559880 | 10.1021/jm300396n | Adenosine receptor A2b | 1 |
| 23145215 | 10.1021/ml300107e | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine