Compound Detail
CHEMBL225024
SCOPOLIN Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1cc2ccc(=O)oc2cc1O[C@@H]1O[C@H](CO)[C@@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL225024 |
| Name | SCOPOLIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SGTCGCCQZOUMJJ-YMILTQATSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
354.3
MW (Da)
-1.02
ALogP
9
HBA
4
HBD
138.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.11
IC50 1 meas. best 4.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.11 | 6.11 | 780.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.23 | 5.23 | 5930.0 | 1 |
| Carbonic anhydrase 13 CHEMBL3912 | Ki | 5.07 | 5.07 | 8430.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.06 | 5.06 | 8720.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 5.04 | 5.04 | 9110.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.11 | 4.11 | 77000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 780.0 | nM | 6.11 | Inhibition of human carbonic anhydrase 12 preincubated for 6 hrs by CO2 hydratio... | 22892213 |
| Carbonic anhydrase 1 | Ki | = | 5930.0 | nM | 5.23 | Inhibition of human carbonic anhydrase 1 preincubated for 6 hrs by CO2 hydration... | 22892213 |
| Carbonic anhydrase 13 | Ki | = | 8430.0 | nM | 5.07 | Inhibition of human carbonic anhydrase 13 preincubated for 6 hrs by CO2 hydratio... | 22892213 |
| Carbonic anhydrase 9 | Ki | = | 8720.0 | nM | 5.06 | Inhibition of human carbonic anhydrase 9 preincubated for 6 hrs by CO2 hydration... | 22892213 |
| Carbonic anhydrase 7 | Ki | = | 9110.0 | nM | 5.04 | Inhibition of human carbonic anhydrase 7 preincubated for 6 hrs by CO2 hydration... | 22892213 |
| NON-PROTEIN TARGET | IC50 | = | 77000.0 | nM | 4.11 | Antiinflammatory activity in NMRI mouse macrophages assessed as inhibition of A2... | 8988605 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23510022 | 10.1021/np300824h | RAW264.7 | 6 |
| 8988605 | 10.1021/np960422f | NON-PROTEIN TARGET | 3 |
| 15566295 | 10.1021/jm049655r | Rattus norvegicus | 2 |
| 15566295 | 10.1021/jm049655r | Acetylcholinesterase | 2 |
| 23510022 | 10.1021/np300824h | NON-PROTEIN TARGET | 2 |
| 38704935 | 10.1016/j.ejmech.2024.116436 | Helicobacter pylori | 1 |
| 34218084 | 10.1016/j.ejmech.2021.113669 | Helicobacter pylori | 1 |
| 22892213 | 10.1016/j.bmc.2012.07.021 | Carbonic anhydrase 2 | 1 |
| 23510022 | 10.1021/np300824h | HepG2 | 1 |
| 22892213 | 10.1016/j.bmc.2012.07.021 | Carbonic anhydrase 12 | 1 |
| 22892213 | 10.1016/j.bmc.2012.07.021 | Carbonic anhydrase 1 | 1 |
| 22892213 | 10.1016/j.bmc.2012.07.021 | Carbonic anhydrase 13 | 1 |
| 22892213 | 10.1016/j.bmc.2012.07.021 | Carbonic anhydrase 9 | 1 |
| 22892213 | 10.1016/j.bmc.2012.07.021 | Carbonic anhydrase 7 | 1 |
| 22032697 | 10.1021/np200678n | ADMET | 1 |
| 22032697 | 10.1021/np200678n | Caco-2 | 1 |
| 22032697 | 10.1021/np200678n | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine