Compound Detail
CHEMBL2112164
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CNC(=O)[C@]12C[C@@H]1[C@@H](n1cnc3c(NCc4ccc(N)cc4)nc(Cl)nc31)[C@H](O)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2112164 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCFZIUPNCQDJIA-KZOVSVDNSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
443.9
MW (Da)
0.70
ALogP
9
HBA
5
HBD
151.2
PSA (Ų)
0.29
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 14.0 | nM | 7.85 | Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... | 15771421 |
| Adenosine receptor A1 | Ki | = | 4100.0 | nM | 5.39 | Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ... | 15771421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771421 | 10.1021/jm049580r | Adenosine receptor A3 | 3 |
| 15771421 | 10.1021/jm049580r | Adenosine receptor A2a | 1 |
| 15771421 | 10.1021/jm049580r | Adenosine receptor A2b | 1 |
| 15771421 | 10.1021/jm049580r | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine