Compound Detail
CHEMBL388459
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Basic Information
| ChEMBL ID | CHEMBL388459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJHFXFSXKRPREQ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
316.4
MW (Da)
3.84
ALogP
4
HBA
1
HBD
59.8
PSA (Ų)
0.61
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.91 | 6.91 | 123.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.34 | 6.34 | 455.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 123.0 | nM | 6.91 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 17665891 |
| Adenosine receptor A1 | Ki | = | 455.0 | nM | 6.34 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 17665891 |
| Adenosine receptor A2a | Ki | = | 1500.0 | nM | 5.82 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 17665891 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17665891 | 10.1021/jm070123v | Adenosine receptor A3 | 1 |
| 17665891 | 10.1021/jm070123v | Adenosine receptor A1 | 1 |
| 17665891 | 10.1021/jm070123v | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine