Compound Detail
CHEMBL216214
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COC(=O)[C@H]1O[C@@H](n2cc(COC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL216214 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPRDEFURXBNFEY-JRSUCEMESA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
598.5
MW (Da)
-0.85
ALogP
16
HBA
1
HBD
231.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.21 | 8.21 | 6.1 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.9 | 6.9 | 125.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 6.81 | 6.81 | 155.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.27 | 5.27 | 5400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 6.1 | nM | 8.21 | Inhibition of human recombinant CA12 by CO2 hydration assay | 17157501 |
| Carbonic anhydrase 2 | Ki | = | 7.0 | nM | 8.15 | Inhibition of human cloned CA2 by CO2 hydration method | 17064072 |
| Carbonic anhydrase 9 | Ki | = | 125.0 | nM | 6.9 | Inhibition of human cloned CA9 catalytic domain by CO2 hydration method | 17064072 |
| Carbonic anhydrase 14 | Ki | = | 155.0 | nM | 6.81 | Inhibition of human recombinant CA14 by CO2 hydration assay | 17157501 |
| Carbonic anhydrase 1 | Ki | = | 5400.0 | nM | 5.27 | Inhibition of human cloned CA1 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