Compound Detail
CHEMBL35415
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Basic Information
| ChEMBL ID | CHEMBL35415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPDPDYKJBCCINO-UHFFFAOYSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
269.3
MW (Da)
2.09
ALogP
3
HBA
2
HBD
70.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 7.41 | 7.41 | 39.0 | 2 |
| Adenosine receptor A2b CHEMBL255 | Ki | 7.38 | 7.38 | 42.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.35 | 7.35 | 45.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 6.42 | 6.42 | 380.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 39.0 | nM | 7.41 | Binding affinity to A1 adenosine receptor from rat cortical membrane in presence... | 8182711 |
| Adenosine receptor A1 | Ki | = | 39.0 | nM | 7.41 | Inhibition of [3H]CCPA binding to rat adenosine A1 receptor | 11906291 |
| Adenosine receptor A2b | Ki | = | 42.0 | nM | 7.38 | Inhibition of [3H]ZM-241385 binding to human adenosine A2B receptor | 11906291 |
| Adenosine receptor A1 | Ki | = | 45.0 | nM | 7.35 | Inhibition of [3H]CCPA binding to human recombinant Adenosine A1 receptor | 11906291 |
| Adenosine receptor A3 | Ki | = | 380.0 | nM | 6.42 | Inhibition of [3H]PSB-11 binding to human Adenosine A3 receptor | 11906291 |
| Adenosine A2 receptor | Ki | = | 1200.0 | nM | 5.92 | Binding affinity to A2 adenosine receptor from rat striatal membrane in presence... | 8182711 |
| Adenosine receptor A2a | Ki | = | 1200.0 | nM | 5.92 | Inhibition of [3H]MSX-2 binding to rat adenosine A2A receptor | 11906291 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11906291 | 10.1021/jm011049y | Adenosine receptor A1 | 2 |
| 11906291 | 10.1021/jm011049y | Adenosine receptor A2a | 2 |
| 8182711 | 10.1021/jm00036a019 | Adenosine receptor A1 | 1 |
| 8182711 | 10.1021/jm00036a019 | Adenosine A2 receptor | 1 |
| 8182711 | 10.1021/jm00036a019 | Adenosine receptors; A1 & A2 | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptor A2b | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptor A3 | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptors; A1 & A2b | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine A2 receptor | 1 |
| 11906291 | 10.1021/jm011049y | Adenosine receptors; A2b & A3 | 1 |
Data from ChEMBL 36 via Core Engine