Compound Detail
CHEMBL403521
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Basic Information
| ChEMBL ID | CHEMBL403521 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKRYFPDYIBYUGZ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
246.7
MW (Da)
1.97
ALogP
3
HBA
2
HBD
74.4
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.9
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 6.9 | 6.9 | 125.0 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.48 | 5.48 | 3336.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 125.0 | nM | 6.9 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 16366607 |
| Adenosine receptor A3 | Ki | = | 125.0 | nM | 6.9 | Displacement of [125I]AB-MECA from human adenosine A3 receptor expressed in CHO ... | 18269230 |
| Adenosine receptor A1 | Ki | = | 3336.0 | nM | 5.48 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 16366607 |
| Adenosine receptor A1 | Ki | = | 3336.0 | nM | 5.48 | Displacement of [3H]DPDPX from human adenosine A1 receptor expressed in CHO cell... | 18269230 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16366607 | 10.1021/jm050792d | Adenosine receptor A1 | 1 |
| 16366607 | 10.1021/jm050792d | Adenosine receptor A2a | 1 |
| 16366607 | 10.1021/jm050792d | Adenosine receptor A3 | 1 |
| 18269230 | 10.1021/jm701159t | Adenosine receptor A1 | 1 |
| 18269230 | 10.1021/jm701159t | Adenosine receptor A2a | 1 |
| 18269230 | 10.1021/jm701159t | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine