Compound Detail
CHEMBL3087716
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Basic Information
| ChEMBL ID | CHEMBL3087716 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HBWZWSVAQBRFRS-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
215.2
MW (Da)
1.21
ALogP
6
HBA
1
HBD
82.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 8.12 | 8.12 | 7.5 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 7.21 | 7.21 | 62.0 | 1 |
| Adenosine receptor A2b CHEMBL255 | Ki | 6.11 | 6.11 | 786.0 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.19 | 5.19 | 6419.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 7.5 | nM | 8.12 | Displacement of [3H]NECA from human recombinant adenosine A2A receptor expressed... | 24189496 |
| Adenosine receptor A2a | Ki | = | 7.5 | nM | 8.12 | Binding affinity to human adenosine A2A receptor | 34695776 |
| Adenosine receptor A1 | Ki | = | 62.0 | nM | 7.21 | Displacement of [3H]CCPA from human recombinant adenosine A1 receptor expressed ... | 24189496 |
| Adenosine receptor A2b | Ki | = | 786.0 | nM | 6.11 | Antagonist activity at human adenosine A2B receptor expressed in CHO cells asses... | 24189496 |
| Adenosine receptor A3 | Ki | = | 6419.0 | nM | 5.19 | Displacement of [3H]NECA from human recombinant adenosine A3 receptor expressed ... | 24189496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24189496 | 10.1016/j.ejmech.2013.10.006 | Unchecked | 3 |
| 24189496 | 10.1016/j.ejmech.2013.10.006 | Adenosine receptor A3 | 1 |
| 24189496 | 10.1016/j.ejmech.2013.10.006 | Adenosine receptor A2b | 1 |
| 24189496 | 10.1016/j.ejmech.2013.10.006 | Adenosine receptor A2a | 1 |
| 24189496 | 10.1016/j.ejmech.2013.10.006 | Adenosine receptor A1 | 1 |
| 34695776 | 10.1016/j.ejmech.2021.113907 | Adenosine receptor A2a | 1 |
Data from ChEMBL 36 via Core Engine