Compound Detail
CHEMBL384644
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NS(=O)(=O)c1ccc(C(=O)NCc2cn([C@@H]3O[C@H](CO)[C@@H](O[C@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)[C@H](O)[C@H]3O)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL384644 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROBXYFBYHQCBMD-AUPCZCKCSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
605.6
MW (Da)
-5.35
ALogP
16
HBA
9
HBD
289.3
PSA (Ų)
0.13
QED
3
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 7.19 | 7.19 | 64.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.57 | 6.57 | 267.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.02 | 5.02 | 9500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 3.2 | nM | 8.49 | Inhibition of human recombinant CA12 by CO2 hydration assay | 17157501 |
| Carbonic anhydrase 14 | Ki | = | 64.0 | nM | 7.19 | Inhibition of human recombinant CA14 by CO2 hydration assay | 17157501 |
| Carbonic anhydrase 2 | Ki | = | 267.0 | nM | 6.57 | Inhibition of human cloned CA2 by CO2 hydration method | 17064072 |
| Carbonic anhydrase 9 | Ki | = | 1100.0 | nM | 5.96 | Inhibition of human cloned CA9 catalytic domain by CO2 hydration method | 17064072 |
| Carbonic anhydrase 1 | Ki | = | 9500.0 | nM | 5.02 | Inhibition of human cloned CA1 by CO2 hydration method | 17064072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17157501 | 10.1016/j.bmcl.2006.11.046 | Unchecked | 2 |
| 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 |
| 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