Compound Detail
CHEMBL337771
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NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NS(=O)(=O)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL337771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIFYLXJYJQBTPV-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
809.5
MW (Da)
5.84
ALogP
6
HBA
3
HBD
152.5
PSA (Ų)
0.22
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.54 | 7.54 | 29.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 12.0 | nM | 7.92 | Inhibition of human recombinant carbonic anhydrase II (CA2) | 11087579 |
| Carbonic anhydrase 4 | Ki | = | 29.0 | nM | 7.54 | Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes | 11087579 |
| Carbonic anhydrase 1 | Ki | = | 3000.0 | nM | 5.52 | Inhibition of human recombinant carbonic anhydrase I (CA1) | 11087579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11087579 | 10.1021/jm000296j | Carbonic anhydrase 1 | 1 |
| 11087579 | 10.1021/jm000296j | Carbonic anhydrase 2 | 1 |
| 11087579 | 10.1021/jm000296j | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine