Compound Detail
CHEMBL216319
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NS(=O)(=O)c1ccc(C(=O)OCc2cn([C@@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL216319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZAWJTGBWLTNPL-YIYPIFLZSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
414.4
MW (Da)
-2.11
ALogP
11
HBA
4
HBD
187.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.24 | 8.24 | 5.8 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.11 | 8.11 | 7.7 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.02 | 7.02 | 96.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 5.8 | nM | 8.24 | Inhibition of human cloned CA2 by CO2 hydration method | 17064072 |
| Carbonic anhydrase 1 | Ki | = | 7.7 | nM | 8.11 | Inhibition of human cloned CA1 by CO2 hydration method | 17064072 |
| Carbonic anhydrase 9 | Ki | = | 96.0 | nM | 7.02 | Inhibition of human cloned CA9 catalytic domain by CO2 hydration method | 17064072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17064072 | 10.1021/jm060967z | Carbonic anhydrase 1 | 1 |
| 17064072 | 10.1021/jm060967z | Carbonic anhydrase 2 | 1 |
| 17064072 | 10.1021/jm060967z | Carbonic anhydrase 9 | 1 |
| 17064072 | 10.1021/jm060967z | Unchecked | 1 |
| 17064072 | 10.1021/jm060967z | Carbonic anhydrases; II & IX | 1 |
Data from ChEMBL 36 via Core Engine