Compound Detail
CHEMBL576883
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Basic Information
| ChEMBL ID | CHEMBL576883 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BKAKXUFKRFRPHG-IDTAVKCVSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
367.4
MW (Da)
0.05
ALogP
10
HBA
4
HBD
139.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.1
IC50 2 meas. best 6.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.42 | 6.39 | 380.0 | 2 |
| Adenosine receptor A2a CHEMBL302 | Ki | 6.1 | 5.585 | 793.0 | 2 |
| Adenosine receptor A1 CHEMBL318 | Ki | 6.0 | 6.0 | 994.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 4.98 | 4.98 | 10400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 380.0 | nM | 6.42 | Inhibition of Staphylococcus aureus LigA by FRET-based assay | 21719282 |
| Unchecked | IC50 | = | 440.0 | nM | 6.36 | Inhibition of Streptococcus pneumoniae LigA by FRET-based assay | 21719282 |
| Adenosine receptor A2a | Ki | = | 793.0 | nM | 6.1 | Displacement of [3H]CGS21680 from adenosine A2A receptor in rat brain striatal m... | 19580286 |
| Adenosine receptor A1 | Ki | = | 994.0 | nM | 6.0 | Displacement of [3H]CCPA from adenosine A1 receptor in rat brain cortical membra... | 19580286 |
| Adenosine receptor A2a | Ki | = | 8560.0 | nM | 5.07 | Displacement of [3H]MSX-2 from adenosine A2A receptor in rat brain striatal memb... | 19580286 |
| Adenosine receptor A3 | Ki | = | 10400.0 | nM | 4.98 | Displacement of [3H]PSB-11 from human recombinant adenosine A3 receptor expresse... | 19580286 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19580286 | 10.1021/jm900538v | Adenosine receptor A2a | 2 |
| 21719282 | 10.1016/j.bmcl.2011.05.128 | Unchecked | 2 |
| 19580286 | 10.1021/jm900538v | Adenosine receptor A3 | 1 |
| 19580286 | 10.1021/jm900538v | Adenosine receptor A1 | 1 |
| 21719282 | 10.1016/j.bmcl.2011.05.128 | Streptococcus pneumoniae | 1 |
| 21719282 | 10.1016/j.bmcl.2011.05.128 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine