Compound Detail
CHEMBL231896
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NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@H]3OC[C@@H](O)[C@@H](O)[C@@H]3O)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL231896 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FBBVGKUOXFKGAI-CXTNEJHOSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
413.4
MW (Da)
-2.53
ALogP
10
HBA
5
HBD
189.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.94 | 7.94 | 11.5 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 7.0 | 7.0 | 101.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 11.5 | nM | 7.94 | Inhibition of human recombinant CA12 by CO2 hydration assay | 17157501 |
| Carbonic anhydrase 14 | Ki | = | 101.0 | nM | 7.0 | Inhibition of human recombinant CA14 by CO2 hydration assay | 17157501 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17157501 | 10.1016/j.bmcl.2006.11.046 | Carbonic anhydrase 12 | 1 |
| 17157501 | 10.1016/j.bmcl.2006.11.046 | Carbonic anhydrase 14 | 1 |
Data from ChEMBL 36 via Core Engine