Compound Detail
CHEMBL216312
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COC(=O)[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL216312 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZSRAGHZLNZBNTJ-SBJFKYEJSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
472.4
MW (Da)
-2.56
ALogP
13
HBA
4
HBD
213.4
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.14 | 8.14 | 7.2 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.13 | 8.13 | 7.4 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.02 | 8.02 | 9.6 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 7.97 | 7.97 | 10.8 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.62 | 6.62 | 241.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 7.2 | nM | 8.14 | Inhibition of human cloned CA2 by CO2 hydration method | 17064072 |
| Carbonic anhydrase 12 | Ki | = | 7.4 | nM | 8.13 | Inhibition of human recombinant CA12 by CO2 hydration assay | 17157501 |
| Carbonic anhydrase 1 | Ki | = | 9.6 | nM | 8.02 | Inhibition of human cloned CA1 by CO2 hydration method | 17064072 |
| Carbonic anhydrase 14 | Ki | = | 10.8 | nM | 7.97 | Inhibition of human recombinant CA14 by CO2 hydration assay | 17157501 |
| Carbonic anhydrase 9 | Ki | = | 241.0 | nM | 6.62 | 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 |
| 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