Compound Detail
CHEMBL2112177
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CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NC4CCCC4)ncnc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2112177 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GKBJUUNWOIEUDP-VOIPTAPHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
372.4
MW (Da)
0.21
ALogP
8
HBA
4
HBD
125.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL3360 | Ki | 7.99 | 7.99 | 10.2 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 7.88 | 7.88 | 13.1 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.47 | 7.47 | 34.1 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.19 | 5.19 | 6420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 10.2 | nM | 7.99 | Binding affinity to rat adenosine A3 receptor in CHO cells | 16366590 |
| Adenosine receptor A3 | Ki | = | 13.1 | nM | 7.88 | Binding affinity to human adenosine A3 receptor in CHO cells | 16366590 |
| Adenosine receptor A1 | Ki | = | 34.1 | nM | 7.47 | Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A1 receptor in C... | 16366590 |
| Adenosine receptor A2a | Ki | = | 6420.0 | nM | 5.19 | Displacement of [3H]R-PIA or [3H]CGS 21680 from human adenosine A2A receptor in ... | 16366590 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16366590 | 10.1021/jm050726b | Adenosine receptor A3 | 3 |
| 16366590 | 10.1021/jm050726b | Adenosine receptor A1 | 1 |
| 16366590 | 10.1021/jm050726b | Adenosine receptor A2a | 1 |
| 16366590 | 10.1021/jm050726b | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine