Compound Detail
CHEMBL492052
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Basic Information
| ChEMBL ID | CHEMBL492052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YLYRPYGRRKBVPO-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
393.4
MW (Da)
4.26
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.43
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.99
EC50 2 meas. best 6.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.99 | 6.935 | 103.0 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.55 | 6.22 | 280.0 | 2 |
| Adenosine receptor A1 CHEMBL318 | EC50 | 6.12 | 6.12 | 750.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | EC50 | 5.01 | 5.01 | 9740.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.002469 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 103.0 | nM | 6.99 | Displacement of [3H]CCPA from adenosine A1 receptor in Wistar rat cerebral corte... | 18045744 |
| Adenosine receptor A1 | Ki | = | 132.0 | nM | 6.88 | Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat cerebral cort... | 18045744 |
| Adenosine receptor A2a | Ki | = | 280.0 | nM | 6.55 | Displacement of [3H]CGS21680 from human recombinant adenosine A2A receptor expre... | 18045744 |
| Adenosine receptor A1 | EC50 | = | 750.0 | nM | 6.12 | Displacement of [3H]DPCPX from adenosine A1 receptor in Wistar rat cerebral cort... | 18045744 |
| Adenosine receptor A2a | Ki | = | 1300.0 | nM | 5.89 | Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expre... | 18045744 |
| Adenosine receptor A2a | EC50 | = | 9740.0 | nM | 5.01 | Displacement of [3H]ZM241385 from human recombinant adenosine A2A receptor expre... | 18045744 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18045744 | 10.1016/j.ejmech.2007.10.021 | Adenosine receptor A2a | 7 |
| 18045744 | 10.1016/j.ejmech.2007.10.021 | Adenosine receptor A1 | 5 |
| 18045744 | 10.1016/j.ejmech.2007.10.021 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine