Compound Detail
CHEMBL307748
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Basic Information
| ChEMBL ID | CHEMBL307748 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ULSNKDYWRFKLBP-UHFFFAOYSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
403.4
MW (Da)
2.68
ALogP
10
HBA
1
HBD
118.5
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.48
IC50 1 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.48 | 8.48 | 3.3 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 8.42 | 8.42 | 3.8 | 1 |
| Adenosine receptor A2a CHEMBL251 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Adenosine receptor A1 CHEMBL318 | Ki | 5.74 | 5.74 | 1841.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.66 | 5.66 | 2170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 3.3 | nM | 8.48 | Displacement of [3H]-SCH- 58261 from human Adenosine A2A receptor expressed in C... | 9622554 |
| Adenosine receptor A2a | Ki | = | 3.3 | nM | 8.48 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 19501513 |
| Adenosine receptor A2a | Ki | = | 3.8 | nM | 8.42 | Displacement of [3H]-CGS- 21680 from rat striatal membranes Adenosine A2A recept... | 9622554 |
| Adenosine receptor A2a | IC50 | = | 8.0 | nM | 8.1 | Inhibition of 1 uM NECA-stimulated cyclic AMP levels in human platelets | 9622554 |
| Adenosine receptor A1 | Ki | = | 1841.0 | nM | 5.74 | Displacement of [3H]CHA from rat cortical membrane Adenosine A1 receptor. Parent... | 9622554 |
| Adenosine receptor A1 | Ki | = | 2170.0 | nM | 5.66 | Displacement of [3H]CHA from human Adenosine A1 receptor expressed in CHO cells | 9622554 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9622554 | 10.1021/jm9708689 | Adenosine receptor A2a | 3 |
| 9622554 | 10.1021/jm9708689 | Adenosine receptor A1 | 2 |
| 9622554 | 10.1021/jm9708689 | Adenosine receptor A3 | 2 |
| 9622554 | 10.1021/jm9708689 | Adenosine receptors; A1 & A2a | 2 |
| 9622554 | 10.1021/jm9708689 | Unchecked | 1 |
| 9622554 | 10.1021/jm9708689 | Adenosine receptors; A2a & A3 | 1 |
| 19501513 | 10.1016/j.bmc.2009.05.038 | Adenosine receptor A3 | 1 |
| 19501513 | 10.1016/j.bmc.2009.05.038 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine