Compound Detail
CHEMBL95897
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Basic Information
| ChEMBL ID | CHEMBL95897 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAQOTZQDXZDBJK-UHFFFAOYSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
179.2
MW (Da)
-0.60
ALogP
6
HBA
2
HBD
89.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 4.96
IC50 1 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A2a CHEMBL251 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 4.92 | 4.63 | 12000.0 | 2 |
| Adenosine receptor A1 CHEMBL226 | Ki | 4.54 | 4.54 | 29000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | Ki | = | 11000.0 | nM | 4.96 | Displacement of [3H]NECA from human adenosine A2A receptor expressed in CHO cell... | 19282184 |
| Adenosine A2 receptor | Ki | = | 12000.0 | nM | 4.92 | Tested for inhibition of rat PC12 adenylate cyclase stimulation by using NECA as... | 1895305 |
| Adenosine receptor A1 | Ki | = | 29000.0 | nM | 4.54 | Displacement of [3H]CCPA from human adenosine A1 receptor expressed in CHO cells | 19282184 |
| Adenosine A2 receptor | Ki | = | 46000.0 | nM | 4.34 | Binding affinity against adenosine A2 receptor in rat striatum by using [3H]NECA... | 1895305 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00116-9 | HT-1080 | 2 |
| - | 10.1016/S0960-894X(97)00116-9 | Matrix metalloproteinase-9 | 2 |
| 1895305 | 10.1021/jm00113a029 | Adenosine receptor A1 | 2 |
| 1895305 | 10.1021/jm00113a029 | Adenosine A2 receptor | 2 |
| 1895305 | 10.1021/jm00113a029 | ADMET | 1 |
| 1895305 | 10.1021/jm00113a029 | Adenosine receptors; A1 & A2 | 1 |
| 19282184 | 10.1016/j.bmc.2009.02.030 | Adenosine receptor A1 | 1 |
| 19282184 | 10.1016/j.bmc.2009.02.030 | Adenosine receptor A2a | 1 |
| 19282184 | 10.1016/j.bmc.2009.02.030 | Adenosine receptor A2b | 1 |
| 19282184 | 10.1016/j.bmc.2009.02.030 | Adenosine receptor A3 | 1 |
| 222906 | 10.1021/jm00191a010 | Vesicular stomatitis virus | 1 |
| 222906 | 10.1021/jm00191a010 | Vaccinia virus | 1 |
| 33189437 | 10.1016/j.ejmech.2020.112978 | Toll-like receptor 7 | 1 |
Data from ChEMBL 36 via Core Engine