Compound Detail
CHEMBL1090523
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NS(=O)(=O)c1ccc(N[C@@H]2O[C@H](CO)[C@H](O)[C@H](O)[C@H]2O)cc1
Basic Information
| ChEMBL ID | CHEMBL1090523 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMCYKIOWPVOBJX-YBXAARCKSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
334.4
MW (Da)
-2.45
ALogP
8
HBA
6
HBD
162.3
PSA (Ų)
0.35
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 8.04 | 8.0267 | 9.2 | 3 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.6 | 7.6 | 25.0 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.0 | 6.0 | 1000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 9.2 | nM | 8.04 | Inhibition of Brucella suis recombinant (6X)His tagged-beta carbonic anhydrase e... | 20211561 |
| Unchecked | Ki | = | 9.2 | nM | 8.04 | Inhibition of Brucella suis carbonic anhydrase I by spectrophotometry at pH 8.3 | 21251841 |
| Unchecked | Ki | = | 10.1 | nM | 8.0 | Inhibition of Brucella suis carbonic anhydrase II by spectrophotometry at pH 8.3 | 21251841 |
| Carbonic anhydrase 2 | Ki | = | 25.0 | nM | 7.6 | Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped fl... | 20211561 |
| Carbonic anhydrase 2 | Ki | = | 25.0 | nM | 7.6 | Inhibition of human carbonic anhydrase II by spectrophotometry at pH 7.5 | 21251841 |
| Carbonic anhydrase 1 | Ki | = | 1000.0 | nM | 6.0 | Inhibition of human recombinant carbonic anhydrase1 after 15 mins by stopped flo... | 20211561 |
| Carbonic anhydrase 1 | Ki | = | 1000.0 | nM | 6.0 | Inhibition of human carbonic anhydrase I by spectrophotometry at pH 7.5 | 21251841 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20211561 | 10.1016/j.bmcl.2010.02.042 | Unchecked | 3 |
| 21251841 | 10.1016/j.bmc.2010.12.048 | Unchecked | 2 |
| 20211561 | 10.1016/j.bmcl.2010.02.042 | Carbonic anhydrase 1 | 1 |
| 20211561 | 10.1016/j.bmcl.2010.02.042 | Carbonic anhydrase 2 | 1 |
| 21251841 | 10.1016/j.bmc.2010.12.048 | Carbonic anhydrase 1 | 1 |
| 21251841 | 10.1016/j.bmc.2010.12.048 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine