Compound Detail
CHEMBL395734
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CC1(C)O[C@@H]2[C@@H](CO[C@@]3(CNC(=S)Nc4ccc(S(=O)(=O)NCc5ccc(S(N)(=O)=O)cc5)cc4F)OC(C)(C)O[C@@H]23)O1
Basic Information
| ChEMBL ID | CHEMBL395734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LEWGDIPTXPUENR-CQAGSAPUSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
660.8
MW (Da)
1.64
ALogP
10
HBA
4
HBD
176.5
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.1 | 8.1 | 8.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.96 | 7.96 | 11.0 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 6.17 | 6.17 | 670.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 6.1 | 6.1 | 800.0 | 1 |
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | Ki | 5.98 | 5.98 | 1040.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.88 | 4.88 | 13300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 8.0 | nM | 8.1 | Inhibition of human recombinant CA2 after 15 mins by CO2 hydration stopped flow ... | 17376683 |
| Carbonic anhydrase 9 | Ki | = | 11.0 | nM | 7.96 | Inhibition of human recombinant CA9 after 15 mins by CO2 hydration stopped flow ... | 17376683 |
| Carbonic anhydrase 7 | Ki | = | 23.0 | nM | 7.64 | Inhibition of human recombinant CA7 after 15 mins by CO2 hydration stopped flow ... | 17376683 |
| Carbonic anhydrase 4 | Ki | = | 670.0 | nM | 6.17 | Inhibition of human recombinant CA4 after 15 mins by CO2 hydration stopped flow ... | 17376683 |
| Carbonic anhydrase 14 | Ki | = | 800.0 | nM | 6.1 | Inhibition of human recombinant CA14 after 15 mins by CO2 hydration stopped flow... | 17376683 |
| Carbonic anhydrase 5A, mitochondrial | Ki | = | 1040.0 | nM | 5.98 | Inhibition of human recombinant CA5A after 15 mins by CO2 hydration stopped flow... | 17376683 |
| Carbonic anhydrase 1 | Ki | = | 13300.0 | nM | 4.88 | Inhibition of human recombinant CA1 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 |
Data from ChEMBL 36 via Core Engine