Compound Detail
CHEMBL2064636
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CNC(=O)[C@@]12C[C@@H]1[C@@H](n1cnc3c(NC)nc(C#Cc4ccccn4)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2064636 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IGSSKYVSKMPGJZ-MXKWNSRKSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
419.4
MW (Da)
-0.31
ALogP
9
HBA
4
HBD
138.1
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 9.0 | 9.0 | 1.0 | 2 |
| Adenosine receptor A3 CHEMBL1075269 | Ki | 7.24 | 7.24 | 58.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 1.01 | nM | 9.0 | Displacement of [3H]I-AB-MECA from human recombinant adenosine A3 receptor expre... | 22559880 |
| Adenosine receptor A3 | Ki | = | 1.01 | nM | 9.0 | Displacement of [125I]I-AB-MECA from human recombinant A3 adenosine receptor exp... | 25422861 |
| Adenosine receptor A3 | Ki | = | 58.2 | nM | 7.24 | Displacement of [125I]I-AB-MECA from mouse A3 adenosine receptor expressed in HE... | 25422861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25422861 | 10.1021/jm501021n | Mus musculus | 3 |
| 22559880 | 10.1021/jm300396n | Adenosine receptor A3 | 2 |
| 25422861 | 10.1021/jm501021n | Adenosine receptor A3 | 2 |
| 22559880 | 10.1021/jm300396n | Adenosine receptor A1 | 1 |
| 22559880 | 10.1021/jm300396n | Adenosine receptor A2a | 1 |
| 25422861 | 10.1021/jm501021n | Adenosine receptor A1 | 1 |
| 25422861 | 10.1021/jm501021n | Adenosine receptor A2a | 1 |
| 25422861 | 10.1021/jm501021n | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine