Compound Detail
CHEMBL1158
PARAXANTHINE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL1158 |
| Name | PARAXANTHINE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QUNWUDVFRNGTCO-UHFFFAOYSA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
3
Known Names
Molecular Properties
180.2
MW (Da)
-1.04
ALogP
5
HBA
1
HBD
72.7
PSA (Ų)
0.56
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Activity Summary
IC50 4 meas.
Ki 2 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 4.68 | 4.68 | 21000.0 | 1 |
| Adenosine A2 receptor CHEMBL2094117 | Ki | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 21000.0 | nM | 4.68 | Binding affinity at Adenosine A1 receptor in rat brain cortical membrane using [... | 8230124 |
| Adenosine A2 receptor | Ki | = | 32000.0 | nM | 4.5 | Binding affinity against Adenosine A2 receptor in rat striatal membranes using [... | 8230124 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20004571 | 10.1016/j.bmcl.2009.11.017 | Unchecked | 4 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4651402 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 8230124 | 10.1021/jm00074a015 | Adenosine receptor A1 | 1 |
| 8230124 | 10.1021/jm00074a015 | Adenosine A2 receptor | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B3 | 1 |
| 23571415 | 10.1124/mol.112.084152 | Solute carrier organic anion transporter family member 1B1 | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 1 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine