Compound Detail
CHEMBL4539159
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CC(C)(C)OC(=O)N[C@@H](CC(=O)Nc1ccc2c(c1)B(O)OC2)C(=O)Nc1ccc2c(c1)B(O)OC2
Basic Information
| ChEMBL ID | CHEMBL4539159 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RMQDZBWHFFNTJD-IBGZPJMESA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
495.1
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.55 | 6.55 | 280.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.18 | 6.18 | 660.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.09 | 6.09 | 813.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.04 | 6.04 | 908.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 4.45 | 4.45 | 35600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 280.0 | nM | 6.55 | Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration ... | 31413806 |
| Carbonic anhydrase 12 | Ki | = | 660.0 | nM | 6.18 | Inhibition of human carbonic anhydrase 12 assessed as reduction in CO2 hydration... | 31413806 |
| Carbonic anhydrase 1 | Ki | = | 813.0 | nM | 6.09 | Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration ... | 31413806 |
| Carbonic anhydrase 2 | Ki | = | 908.0 | nM | 6.04 | Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration ... | 31413806 |
| Carbonic anhydrase 4 | Ki | = | 35600.0 | nM | 4.45 | Inhibition of human carbonic anhydrase 4 assessed as reduction in CO2 hydration ... | 31413806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31413806 | 10.1021/acsmedchemlett.9b00252 | Unchecked | 3 |
| 31413806 | 10.1021/acsmedchemlett.9b00252 | Carbonic anhydrase 1 | 1 |
| 31413806 | 10.1021/acsmedchemlett.9b00252 | Carbonic anhydrase 2 | 1 |
| 31413806 | 10.1021/acsmedchemlett.9b00252 | Carbonic anhydrase 4 | 1 |
| 31413806 | 10.1021/acsmedchemlett.9b00252 | Carbonic anhydrase 9 | 1 |
| 31413806 | 10.1021/acsmedchemlett.9b00252 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine