Compound Detail
CHEMBL94538
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Basic Information
| ChEMBL ID | CHEMBL94538 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWTSAOIACWWXPW-UHFFFAOYSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
250.3
MW (Da)
2.89
ALogP
4
HBA
2
HBD
63.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL226 | Ki | 7.0 | 7.0 | 100.0 | 1 |
| Adenosine receptor A1 CHEMBL4975 | Ki | 7.0 | 7.0 | 100.0 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.75 | 5.63 | 1800.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 100.0 | nM | 7.0 | Binding affinity against adenosine A1 receptor in bovine cortical membranes usin... | 15163184 |
| Adenosine receptor A1 | Ki | = | 100.0 | nM | 7.0 | Ability to displace the specific binding of [3H]CHA to adenosine A1 receptor fro... | 10956189 |
| Adenosine receptor A1 | Ki | = | 100.0 | nM | 7.0 | Displacement of [3H]DPCPX from human adenosine A1 receptor expressed in CHO cell... | 16279775 |
| Adenosine receptor A2a | Ki | = | 1800.0 | nM | 5.75 | Binding affinity against adenosine A2 receptor in bovine striatal membranes usin... | 15163184 |
| Adenosine receptor A2a | Ki | = | 1800.0 | nM | 5.75 | Ability to displace the specific binding of [3H]-CGS- to adenosine A2A receptor ... | 10956189 |
| Adenosine receptor A2a | Ki | = | 4100.0 | nM | 5.39 | Binding affinity against adenosine A2 receptor in human striatal membranes using... | 15163184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 10956189 | 10.1021/jm990321p | Unchecked | 3 |
| 15163184 | 10.1021/jm030977p | Adenosine receptor A1 | 2 |
| 15163184 | 10.1021/jm030977p | Adenosine receptor A2a | 2 |
| 15163184 | 10.1021/jm030977p | Unchecked | 1 |
| 15163184 | 10.1021/jm030977p | Adenosine receptors; A1 & A2 | 1 |
| 10956189 | 10.1021/jm990321p | Adenosine receptor A1 | 1 |
| 10956189 | 10.1021/jm990321p | Adenosine receptor A2a | 1 |
| 10956189 | 10.1021/jm990321p | Adenosine receptor A3 | 1 |
| 16279775 | 10.1021/jm050407k | Adenosine receptor A1 | 1 |
Data from ChEMBL 36 via Core Engine