Compound Detail
CHEMBL568023
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Basic Information
| ChEMBL ID | CHEMBL568023 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRXZMRCIHPZHGY-LSCFUAHRSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
409.5
MW (Da)
1.08
ALogP
10
HBA
4
HBD
139.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.43
EC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
| Adenosine receptor A2a CHEMBL251 | Ki | 6.43 | 6.43 | 372.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.43 | 5.775 | 372.0 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.4 | 6.4 | 400.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.44 | 5.44 | 3640.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 50.0 | nM | 7.3 | Antiinflammatory activity in C57/Bl6 mouse CD4+ T cells assessed as inhibition o... | 19580286 |
| Adenosine receptor A2a | Ki | = | 372.0 | nM | 6.43 | Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal m... | 19580286 |
| Adenosine receptor A2a | Ki | = | 372.0 | nM | 6.43 | Binding affinity to A2A adenosine receptor | 22104008 |
| Adenosine receptor A1 | Ki | = | 400.0 | nM | 6.4 | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... | 19580286 |
| Adenosine receptor A3 | Ki | = | 3640.0 | nM | 5.44 | Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expresse... | 19580286 |
| Adenosine receptor A2a | Ki | = | 7650.0 | nM | 5.12 | Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal memb... | 19580286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19580286 | 10.1021/jm900538v | Adenosine receptor A2a | 2 |
| 19580286 | 10.1021/jm900538v | NON-PROTEIN TARGET | 1 |
| 19580286 | 10.1021/jm900538v | Adenosine receptor A3 | 1 |
| 19580286 | 10.1021/jm900538v | Adenosine receptor A1 | 1 |
| 22104008 | 10.1021/jm201461q | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine