Compound Detail
CHEMBL149938
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Basic Information
| ChEMBL ID | CHEMBL149938 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IIQZFVFIGAEZAD-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
396.4
MW (Da)
3.24
ALogP
8
HBA
0
HBD
109.1
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 4.94 | 4.94 | 11600.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 4.76 | 4.76 | 17500.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.25 | 4.25 | 56500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 11600.0 | nM | 4.94 | Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain... | 8576921 |
| Adenosine receptor A3 | Ki | = | 17500.0 | nM | 4.76 | Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed i... | 8576921 |
| Adenosine receptor A2a | Ki | = | 56500.0 | nM | 4.25 | Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 ... | 8576921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9438021 | 10.1021/jm970446z | Adenosine receptor A1 | 1 |
| 9438021 | 10.1021/jm970446z | Adenosine receptor A2a | 1 |
| 9438021 | 10.1021/jm970446z | Adenosine receptor A3 | 1 |
| 8576921 | 10.1021/jm950661k | Adenosine receptor A1 | 1 |
| 8576921 | 10.1021/jm950661k | Adenosine receptor A2a | 1 |
| 8576921 | 10.1021/jm950661k | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine