Compound Detail
CHEMBL75772
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Basic Information
| ChEMBL ID | CHEMBL75772 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CBTHKWVPSIGKMI-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
312.3
MW (Da)
3.49
ALogP
5
HBA
0
HBD
57.9
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.29
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 6.29 | 6.29 | 509.0 | 2 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.92 | 5.92 | 1210.0 | 2 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.19 | 5.19 | 6450.0 | 1 |
| Adenosine receptor A2a CHEMBL302 | Ki | 5.19 | 5.19 | 6450.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 509.0 | nM | 6.29 | Binding affinity at Adenosine A1 receptor in rat brain membranes by [3H]PIA disp... | 8691424 |
| Adenosine receptor A1 | Ki | = | 509.0 | nM | 6.29 | Displacement of specific [3H]PIA binding from adenosine A1 receptor in rat brain... | 8576921 |
| Adenosine receptor A3 | Ki | = | 1210.0 | nM | 5.92 | Binding affinity against human adenosine A3 receptor in HEK293 cells using [125I... | 8691424 |
| Adenosine receptor A3 | Ki | = | 1210.0 | nM | 5.92 | Displacement of [125I]AB-MECA binding to human Adenosine A3 receptor expressed i... | 8576921 |
| Adenosine A2 receptor | Ki | = | 6450.0 | nM | 5.19 | Binding affinity at Adenosine A2 receptor in rat striatal membranes by [3H]-CGS-... | 8691424 |
| Adenosine receptor A2a | Ki | = | 6450.0 | nM | 5.19 | Affinity at Adenosine A2A receptor in rat striatal membranes by [3H]- CGS 21680 ... | 8576921 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21493073 | 10.1016/j.bmc.2011.03.040 | 3T3-L1 | 4 |
| 9438021 | 10.1021/jm970446z | Adenosine receptor A1 | 2 |
| 9438021 | 10.1021/jm970446z | Adenosine receptor A2a | 2 |
| 9438021 | 10.1021/jm970446z | Adenosine receptor A3 | 2 |
| 8691424 | 10.1021/jm950923i | Adenosine receptor A1 | 1 |
| 8691424 | 10.1021/jm950923i | Adenosine A2 receptor | 1 |
| 8691424 | 10.1021/jm950923i | Adenosine receptor A3 | 1 |
| 8691424 | 10.1021/jm950923i | Adenosine receptors; A1 & A3 | 1 |
| 8576921 | 10.1021/jm950661k | Adenosine receptor A1 | 1 |
| 8576921 | 10.1021/jm950661k | Adenosine receptor A2a | 1 |
| 8576921 | 10.1021/jm950661k | Adenosine receptor A3 | 1 |
Data from ChEMBL 36 via Core Engine