Compound Detail
CHEMBL606016
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Basic Information
| ChEMBL ID | CHEMBL606016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNLORGGVQXIXRL-PBAUSWOHSA-N |
3
Targets
4
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
384.4
MW (Da)
1.09
ALogP
8
HBA
4
HBD
112.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.11
EC50 1 meas. best 5.18
IC50 1 meas. best 6.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 8.11 | 8.11 | 7.7 | 1 |
| Adenosine receptor A1 CHEMBL318 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 5.31 | 5.31 | 4900.0 | 1 |
| Adenosine A2 receptor CHEMBL2094257 | EC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 7.7 | nM | 8.11 | Displacement of [3H]PIA from adenosine A1 receptor of rat brain membranes | 3373486 |
| Adenosine receptor A1 | IC50 | = | 630.0 | nM | 6.2 | Inhibition of Adenylate cyclase activity in rat fat cell membrane at adenosine A... | 3373486 |
| Adenosine A2 receptor | Ki | = | 4900.0 | nM | 5.31 | Displacement of [3H]NECA from A2-receptor of rat striatal membranes | 3373486 |
| Adenosine A2 receptor | EC50 | = | 6600.0 | nM | 5.18 | Stimulation of adenylate cyclase activity in human platelet membrane at A2 recep... | 3373486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3373486 | 10.1021/jm00401a018 | Adenosine receptor A1 | 3 |
| 3373486 | 10.1021/jm00401a018 | Adenosine A2 receptor | 3 |
| 3373486 | 10.1021/jm00401a018 | Unchecked | 1 |
| 3373486 | 10.1021/jm00401a018 | Adenosine receptors; A1 & A2 | 1 |
Data from ChEMBL 36 via Core Engine