Compound Detail
CHEMBL1093178
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C[C@H]1O[C@@H](Nc2ccc(S(N)(=O)=O)cc2)[C@@H](O)[C@@H](O)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1093178 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQSFUQLWOVFBKX-OVBJLEGISA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
318.4
MW (Da)
-1.43
ALogP
7
HBA
5
HBD
142.1
PSA (Ų)
0.46
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.29 | 6.29 | 510.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 10.0 | nM | 8.0 | Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped fl... | 20211561 |
| Unchecked | Ki | = | 19.0 | nM | 7.72 | Inhibition of Brucella suis recombinant (6X)His tagged-beta carbonic anhydrase e... | 20211561 |
| Carbonic anhydrase 1 | Ki | = | 510.0 | nM | 6.29 | Inhibition of human recombinant carbonic anhydrase1 after 15 mins by stopped flo... | 20211561 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20211561 | 10.1016/j.bmcl.2010.02.042 | Unchecked | 3 |
| 20211561 | 10.1016/j.bmcl.2010.02.042 | Histidinol dehydrogenase | 2 |
| 20211561 | 10.1016/j.bmcl.2010.02.042 | Carbonic anhydrase 1 | 1 |
| 20211561 | 10.1016/j.bmcl.2010.02.042 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine