Compound Detail
CHEMBL42639
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Basic Information
| ChEMBL ID | CHEMBL42639 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHJUPBDWRVMJQA-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
356.4
MW (Da)
3.56
ALogP
6
HBA
2
HBD
89.1
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Ki 2 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Adenosine receptor A1 CHEMBL4975 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.77 | 4.77 | 17000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | IC50 | = | 17.0 | nM | 7.77 | Agonistic activity against adenosine A1 receptor | - |
| Adenosine receptor A1 | IC50 | = | 17.0 | nM | 7.77 | Displacement of [3H]phenylisopropyladenosine from adenosine A1 receptor in bovin... | - |
| Adenosine receptor A1 | Ki | = | 17000.0 | nM | 4.77 | Tested for the displacement [3H]PIA from Adenosine A1 receptor in rat brain memb... | 8558508 |
| Adenosine receptor A1 | Ki | = | 17000.0 | nM | 4.77 | Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain... | 8576921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(00)80445-X | Adenosine receptor A1 | 1 |
| 8558508 | 10.1021/jm9504823 | Adenosine receptor A1 | 1 |
| 8576921 | 10.1021/jm950661k | Adenosine receptor A1 | 1 |
| - | 10.1021/np9603939 | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine