Compound Detail
CHEMBL4532459
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O=C(Nc1ccc2c(c1)B(O)OC2)c1cc(C(=O)Nc2ccc3c(c2)B(O)OC3)cc(C(=O)Nc2ccc3c(c2)B(O)OC3)c1
Basic Information
| ChEMBL ID | CHEMBL4532459 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZIRPPZPPHKRAJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
603.0
MW (Da)
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.28 | 6.28 | 528.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.06 | 5.06 | 8629.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.66 | 4.66 | 21900.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.41 | 4.41 | 39300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 528.0 | nM | 6.28 | Inhibition of human carbonic anhydrase 12 assessed as reduction in CO2 hydration... | 31413806 |
| Carbonic anhydrase 9 | Ki | = | 8629.0 | nM | 5.06 | Inhibition of human carbonic anhydrase 9 assessed as reduction in CO2 hydration ... | 31413806 |
| Carbonic anhydrase 1 | Ki | = | 21900.0 | nM | 4.66 | Inhibition of human carbonic anhydrase 1 assessed as reduction in CO2 hydration ... | 31413806 |
| Carbonic anhydrase 2 | Ki | = | 39300.0 | nM | 4.41 | Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration ... | 31413806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31413806 | 10.1021/acsmedchemlett.9b00252 | Unchecked | 2 |
| 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