Compound Detail
CHEMBL113512
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Basic Information
| ChEMBL ID | CHEMBL113512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEHUFKUQNJXVNS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
320.4
MW (Da)
1.88
ALogP
6
HBA
0
HBD
61.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.49 | 6.49 | 325.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.23 | 6.23 | 584.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 36.0 | nM | 7.44 | Ability to displace [125I]- AB-MECA from HEK 293 cell membrane expressing the hu... | 12139445 |
| Adenosine receptor A1 | Ki | = | 325.0 | nM | 6.49 | Displacement of [3H]DPCPX from CHO cell membrane expressing human Adenosine A1 r... | 12139445 |
| Adenosine receptor A2a | Ki | = | 584.0 | nM | 6.23 | Displacement of [3H]ZM-241,385 from CHO cell membrane expressing human Adenosine... | 12139445 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12139445 | 10.1021/jm0208469 | Adenosine receptor A1 | 1 |
| 12139445 | 10.1021/jm0208469 | Adenosine receptor A2a | 1 |
| 12139445 | 10.1021/jm0208469 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine