Compound Detail
CHEMBL281794
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NS(=O)(=O)c1ccc(NC(=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)cc1
Basic Information
| ChEMBL ID | CHEMBL281794 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HYDXHEWUVUJPKB-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
618.3
MW (Da)
5.28
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.37
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.18 | 7.18 | 66.0 | 2 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 6.07 | 6.07 | 850.0 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.85 | 5.85 | 1400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 13.0 | nM | 7.89 | Inhibition of murine mitochondrial isozyme Carbonic anhydrase V at 20 degrees C | 14971907 |
| Carbonic anhydrase 2 | Ki | = | 66.0 | nM | 7.18 | Inhibition of human recombinant carbonic anhydrase II (CA2) | 11087579 |
| Carbonic anhydrase 2 | Ki | = | 66.0 | nM | 7.18 | Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C | 14971907 |
| Carbonic anhydrase 4 | Ki | = | 850.0 | nM | 6.07 | Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes | 11087579 |
| Carbonic anhydrase 4 | Ki | = | 850.0 | nM | 6.07 | Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from ... | 14971907 |
| Carbonic anhydrase 1 | Ki | = | 1400.0 | nM | 5.85 | Inhibition of human recombinant carbonic anhydrase I (CA1) | 11087579 |
| Carbonic anhydrase 1 | Ki | = | 1400.0 | nM | 5.85 | Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I | 14971907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14971907 | 10.1021/jm031057+ | Unchecked | 2 |
| 11087579 | 10.1021/jm000296j | Carbonic anhydrase 1 | 1 |
| 11087579 | 10.1021/jm000296j | Carbonic anhydrase 2 | 1 |
| 11087579 | 10.1021/jm000296j | Carbonic anhydrase 4 | 1 |
| 14971907 | 10.1021/jm031057+ | Carbonic anhydrase 1 | 1 |
| 14971907 | 10.1021/jm031057+ | Carbonic anhydrase 2 | 1 |
| 14971907 | 10.1021/jm031057+ | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine