Compound Detail
CHEMBL95617
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Basic Information
| ChEMBL ID | CHEMBL95617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TYMGLHAHNFQONV-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
271.4
MW (Da)
3.30
ALogP
5
HBA
1
HBD
55.6
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.29 | 5.005 | 5100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 1200.0 | nM | 5.92 | Binding affinity against adenosine A1 receptor in rat cortex by using [3H]- PIA ... | 1895305 |
| Adenosine A2 receptor | Ki | = | 5100.0 | nM | 5.29 | Tested for inhibition of rat PC12 adenylate cyclase stimulation by using NECA as... | 1895305 |
| Adenosine A2 receptor | Ki | = | 19000.0 | nM | 4.72 | Binding affinity against adenosine A2 receptor in rat striatum by using [3H]NECA... | 1895305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1895305 | 10.1021/jm00113a029 | Adenosine A2 receptor | 2 |
| 1895305 | 10.1021/jm00113a029 | Adenosine receptor A1 | 1 |
| 1895305 | 10.1021/jm00113a029 | ADMET | 1 |
| 1895305 | 10.1021/jm00113a029 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine