Compound Detail
CHEMBL215182
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CC(=O)N[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H](COC(C)=O)O[C@H]1n1cc(COC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
Basic Information
| ChEMBL ID | CHEMBL215182 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ANFIQSWBRXIYBF-GNJRFXKQSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
611.6
MW (Da)
-0.89
ALogP
15
HBA
2
HBD
234.4
PSA (Ų)
0.25
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 7.15 | 7.15 | 71.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.66 | 6.66 | 218.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.92 | 5.92 | 1200.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.29 | 5.29 | 5100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 3.9 | nM | 8.41 | Inhibition of human recombinant CA12 by CO2 hydration assay | 17157501 |
| Carbonic anhydrase 14 | Ki | = | 71.0 | nM | 7.15 | Inhibition of human recombinant CA14 by CO2 hydration assay | 17157501 |
| Carbonic anhydrase 2 | Ki | = | 218.0 | nM | 6.66 | Inhibition of human cloned CA2 by CO2 hydration method | 17064072 |
| Carbonic anhydrase 9 | Ki | = | 1200.0 | nM | 5.92 | Inhibition of human cloned CA9 catalytic domain by CO2 hydration method | 17064072 |
| Carbonic anhydrase 1 | Ki | = | 5100.0 | nM | 5.29 | 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