Compound Detail
CHEMBL232616
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CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(N)(=O)=O)cc4)OC(C)(C)O[C@@H]23)O1
Basic Information
| ChEMBL ID | CHEMBL232616 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OKQRJNSDZLFCKE-CUYVQJCZSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
473.6
MW (Da)
1.02
ALogP
8
HBA
3
HBD
130.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 8.0 | 8.0 | 10.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.39 | 7.39 | 41.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.21 | 7.21 | 62.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.09 | 7.09 | 82.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 5.88 | 5.88 | 1320.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.96 | 4.96 | 11000.0 | 1 |
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | Ki | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 4 | Ki | = | 10.0 | nM | 8.0 | Inhibition of human recombinant CA4 after 15 mins by CO2 hydration stopped flow ... | 17376683 |
| Carbonic anhydrase 7 | Ki | = | 41.0 | nM | 7.39 | Inhibition of human recombinant CA7 after 15 mins by CO2 hydration stopped flow ... | 17376683 |
| Carbonic anhydrase 2 | Ki | = | 62.0 | nM | 7.21 | Inhibition of human recombinant CA2 after 15 mins by CO2 hydration stopped flow ... | 17376683 |
| Carbonic anhydrase 9 | Ki | = | 82.0 | nM | 7.09 | Inhibition of human recombinant CA9 after 15 mins by CO2 hydration stopped flow ... | 17376683 |
| Carbonic anhydrase 14 | Ki | = | 1320.0 | nM | 5.88 | Inhibition of human recombinant CA14 after 15 mins by CO2 hydration stopped flow... | 17376683 |
| Carbonic anhydrase 1 | Ki | = | 11000.0 | nM | 4.96 | Inhibition of human recombinant CA1 after 15 mins by CO2 hydration stopped flow ... | 17376683 |
| Carbonic anhydrase 5A, mitochondrial | Ki | = | 43000.0 | nM | 4.37 | Inhibition of human recombinant CA5A after 15 mins by CO2 hydration stopped flow... | 17376683 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Carbonic anhydrase 1 | 1 |
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Carbonic anhydrase 2 | 1 |
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Carbonic anhydrase 4 | 1 |
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Carbonic anhydrase 5A, mitochondrial | 1 |
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Carbonic anhydrase 7 | 1 |
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Carbonic anhydrase 9 | 1 |
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Carbonic anhydrase 14 | 1 |
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Mus musculus | 1 |
| 17376683 | 10.1016/j.bmcl.2007.03.008 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine