Compound Detail
CHEMBL394021
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CC(=O)O[C@H]1[C@H](OC(C)=O)[C@@H](n2cc(CNC(=O)c3ccc(S(N)(=O)=O)cc3)nn2)OC[C@H]1OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL394021 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUJFWWLHZVXWIN-BNDYYXHWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
539.5
MW (Da)
-0.82
ALogP
13
HBA
2
HBD
208.1
PSA (Ų)
0.31
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.93 | 7.93 | 11.7 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 7.15 | 7.15 | 71.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 11.7 | nM | 7.93 | 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 |
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