Compound Detail
CHEMBL386318
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CC(=O)O[C@H]1[C@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1n1cc(CNC(=O)c2ccc(S(N)(=O)=O)cc2)nn1
Basic Information
| ChEMBL ID | CHEMBL386318 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUJFWWLHZVXWIN-WERVVEIQSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
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 3 meas. best 6.99
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.99 | 6.99 | 103.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.55 | 6.55 | 279.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 103.0 | nM | 6.99 | Inhibition of human cloned CA9 catalytic domain by CO2 hydration method | 17064072 |
| Carbonic anhydrase 2 | Ki | = | 279.0 | nM | 6.55 | Inhibition of human cloned CA2 by CO2 hydration method | 17064072 |
| Carbonic anhydrase 1 | Ki | = | 2400.0 | nM | 5.62 | 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 |
Data from ChEMBL 36 via Core Engine