Compound Detail
CHEMBL108705
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Basic Information
| ChEMBL ID | CHEMBL108705 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RPTCJTNYKDJGHU-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
1
Known Names
Molecular Properties
434.0
MW (Da)
6.38
ALogP
5
HBA
0
HBD
56.3
PSA (Ų)
0.43
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 8.1 | 8.1 | 7.9 | 1 |
| Adenosine receptor A3 CHEMBL3360 | Ki | 6.09 | 6.09 | 814.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.62 | 4.62 | 24100.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 4.38 | 4.38 | 41400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 7.9 | nM | 8.1 | Displacement of [125I]I-AB-MECA from human recombinant adenosine A3 receptor exp... | 22468757 |
| Adenosine receptor A3 | Ki | = | 814.0 | nM | 6.09 | Displacement of [125I]I-AB-MECA from human rat adenosine A3 receptor expressed i... | 22468757 |
| Adenosine receptor A2a | Ki | = | 24100.0 | nM | 4.62 | Displacement of [3H]CGS21680 from rat adenosine A2A receptor expressed in CHO ce... | 22468757 |
| Adenosine receptor A1 | Ki | = | 41400.0 | nM | 4.38 | Displacement of [3H]CCPA from rat adenosine A1 receptor expressed in CHO cells a... | 22468757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22468757 | 10.1021/jm300087j | Adenosine receptor A3 | 3 |
| 9703464 | 10.1021/jm980093j | Adenosine receptor A3 | 2 |
| 9703464 | 10.1021/jm980093j | Adenosine receptor A1 | 1 |
| 9703464 | 10.1021/jm980093j | Adenosine receptor A2a | 1 |
| 9703464 | 10.1021/jm980093j | Unchecked | 1 |
| 10052977 | 10.1021/jm980550w | Adenosine receptor A3 | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A1 | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A2a | 1 |
| 22468757 | 10.1021/jm300087j | Unchecked | 1 |
| 22468757 | 10.1021/jm300087j | Adenosine receptor A2a and A3 | 1 |
Data from ChEMBL 36 via Core Engine