Compound Detail
CHEMBL120917
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CC1(C)O[C@H]2[C@@H]3OS(=O)(=O)O[C@@H]3CC[C@@]2(COS(N)(=O)=O)O1
Basic Information
| ChEMBL ID | CHEMBL120917 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIVONOYHFHTRNM-ODXREFDESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
359.4
MW (Da)
-1.08
ALogP
9
HBA
1
HBD
140.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | IC50 | = | 130.0 | nM | 6.89 | Inhibitory activity against carbonic anhydrase II | 12166932 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12166932 | 10.1021/jm011112j | Carbonic anhydrase 2 | 1 |
| 12166932 | 10.1021/jm011112j | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine