Compound Detail
CHEMBL4292012
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Basic Information
| ChEMBL ID | CHEMBL4292012 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HATKLAXIQZSKPC-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
3.37
ALogP
7
HBA
2
HBD
97.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A3 CHEMBL256 | Ki | 7.82 | 7.82 | 15.3 | 2 |
| Adenosine receptor A2a CHEMBL251 | Ki | 5.53 | 5.53 | 2950.0 | 1 |
| Adenosine receptor A1 CHEMBL226 | Ki | 5.42 | 5.42 | 3850.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A3 | Ki | = | 15.3 | nM | 7.82 | Displacement of [3H]HEMADO from human adenosine A3 receptor expressed in CHO cel... | 30144700 |
| Adenosine receptor A3 | Ki | = | 15.3 | nM | 7.82 | Binding affinity to human adenosine A3A receptor | 34695776 |
| Adenosine receptor A2a | Ki | = | 2950.0 | nM | 5.53 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 30144700 |
| Adenosine receptor A1 | Ki | = | 3850.0 | nM | 5.42 | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cell ... | 30144700 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30144700 | 10.1016/j.ejmech.2018.08.042 | Adenosine receptor A2a | 1 |
| 30144700 | 10.1016/j.ejmech.2018.08.042 | Adenosine receptor A1 | 1 |
| 30144700 | 10.1016/j.ejmech.2018.08.042 | Adenosine receptor A2b | 1 |
| 30144700 | 10.1016/j.ejmech.2018.08.042 | Adenosine receptor A3 | 1 |
| 30144700 | 10.1016/j.ejmech.2018.08.042 | Adenosine receptors; A1 & A3 | 1 |
| 30144700 | 10.1016/j.ejmech.2018.08.042 | Unchecked | 1 |
| 34695776 | 10.1016/j.ejmech.2021.113907 | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine