Compound Detail
CHEMBL194830
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Basic Information
| ChEMBL ID | CHEMBL194830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTJPMALIPQWXDY-KQYNXXCUSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
296.3
MW (Da)
-1.94
ALogP
10
HBA
5
HBD
151.6
PSA (Ų)
0.44
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.41 | 7.41 | 39.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 39.0 | nM | 7.41 | Inhibition of [125I]-AB-MECA binding to human Adenosine A3 receptor expressed in... | 15771421 |
| Adenosine receptor A1 | Ki | = | 480.0 | nM | 6.32 | Inhibition of [3H]R-PIA binding to human Adenosine A1 receptor expressed in CHO ... | 15771421 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771421 | 10.1021/jm049580r | Adenosine receptor A3 | 3 |
| 6092635 | 10.1021/jm00377a007 | Human alphaherpesvirus 1 | 2 |
| 11063610 | 10.1021/jm000287a | Phosphoglycerate kinase | 1 |
| 15771421 | 10.1021/jm049580r | Adenosine receptor A1 | 1 |
| 15771421 | 10.1021/jm049580r | Adenosine receptor A2a | 1 |
| 15771421 | 10.1021/jm049580r | Adenosine receptor A2b | 1 |
Data from ChEMBL 36 via Core Engine