Compound Detail
CHEMBL224380
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Basic Information
| ChEMBL ID | CHEMBL224380 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEISQDWSEZCYNH-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
3.53
ALogP
3
HBA
2
HBD
40.5
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 5.14
IC50 1 meas. best 4.37
Ki 1 meas. best 4.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| PC-12 CHEMBL612556 | EC50 | 5.14 | 5.14 | 7200.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 4.62 | 4.62 | 24100.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | IC50 | 4.37 | 4.37 | 42900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-12 | EC50 | = | 7200.0 | nM | 5.14 | Prevention of serum deprivation-induced PC12 cell apoptosis by MTT assay | 17381154 |
| Adenosine receptor A2a | Ki | = | 24100.0 | nM | 4.62 | Binding affinity to adenosine A2A receptor in rat brain striatum | 17381154 |
| Adenosine receptor A2a | IC50 | = | 42900.0 | nM | 4.37 | Binding affinity to adenosine A2A receptor in rat brain striatum | 17381154 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17381154 | 10.1021/np0605182 | Adenosine receptor A2a | 2 |
| 17381154 | 10.1021/np0605182 | PC-12 | 1 |
Data from ChEMBL 36 via Core Engine