Compound Detail
CHEMBL517637
CIRSIMARIN Enter ChEMBL ID:
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COc1cc2oc(-c3ccc(O[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)cc3)cc(=O)c2c(O)c1OC
Basic Information
| ChEMBL ID | CHEMBL517637 |
| Name | CIRSIMARIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RETJLKUBHXTIGH-FZFRBNDOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
476.4
MW (Da)
0.36
ALogP
11
HBA
5
HBD
168.3
PSA (Ų)
0.33
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adenosine receptor A1 CHEMBL318 | Ki | 5.5 | 5.5 | 3200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adenosine receptor A1 | Ki | = | 3200.0 | nM | 5.5 | Displacement of [3H]DPCPX from adenosine A1 receptor in rat forebrain membrane | 9214739 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9214739 | 10.1021/np970025k | Adenosine receptor A1 | 3 |
| 3379415 | 10.1021/np50056a030 | Xanthine dehydrogenase/oxidase | 1 |
| 9461655 | 10.1021/np970237h | Xanthine dehydrogenase/oxidase | 1 |
| 9461655 | 10.1021/np970237h | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine