Compound Detail
CHEMBL567412
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O[C@@H]1[C@H](O)[C@@H]2C[C@@H]2[C@H]1n1cnc2c(NCc3cccc(I)c3)ncnc21
Basic Information
| ChEMBL ID | CHEMBL567412 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FKPGTHMEASTRAW-USNPWTNRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
463.3
MW (Da)
1.96
ALogP
7
HBA
3
HBD
96.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.31 | 8.31 | 4.9 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.08 | 6.08 | 839.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.34 | 5.34 | 4520.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 4.9 | nM | 8.31 | Displacement of [125I]AB-MECA from human recombinant adenosine A3 receptor expre... | 19499950 |
| Adenosine receptor A1 | Ki | = | 839.0 | nM | 6.08 | Displacement of [3H]NECA from human recombinant adenosine A1 receptor expressed ... | 19499950 |
| Adenosine receptor A2a | Ki | = | 4520.0 | nM | 5.34 | Displacement of [3H]CGS21680 from human adenosine A2A receptor expressed in HEK2... | 19499950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19499950 | 10.1021/jm900426g | Adenosine receptor A3 | 2 |
| 19499950 | 10.1021/jm900426g | Adenosine receptor A1 | 1 |
| 19499950 | 10.1021/jm900426g | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine