Compound Detail
CHEMBL268431
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Basic Information
| ChEMBL ID | CHEMBL268431 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQEASSIWDQCILC-UHFFFAOYSA-N |
| Parent Compound | CHEMBL16687 |
| Active Moiety | CHEMBL16687 |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
285.7
MW (Da)
2.77
ALogP
6
HBA
1
HBD
82.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cavia porcellus CHEMBL369 | IC50 | 8.52 | 8.11 | 3.0 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cavia porcellus | IC50 | = | 3.0 | nM | 8.52 | Inhibition of 2-chloroadenosine-induced relaxation in histamine-contracted guine... | 3361572 |
| Adenosine A2 receptor | IC50 | = | 3.3 | nM | 8.48 | Inhibition of binding to Adenosine-2 receptor using [3H]NECA in rat striatum | 3361572 |
| Cavia porcellus | IC50 | = | 20.0 | nM | 7.7 | In vitro inhibition of adenylate cyclase activity of synaptoneurosomes from guin... | 3361572 |
| Adenosine receptor A1 | IC50 | = | 21.0 | nM | 7.68 | Inhibition of binding towards adenosine A1 receptor using [3H]N-cyclohexyladenos... | 3361572 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3361572 | 10.1021/jm00400a022 | Adenosine receptor A1 | 2 |
| 3361572 | 10.1021/jm00400a022 | Cavia porcellus | 2 |
| 3361572 | 10.1021/jm00400a022 | Adenosine A2 receptor | 1 |
Data from ChEMBL 36 via Core Engine