Compound Detail
CHEMBL138847
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Cn1nc(S(N)(=O)=O)s/c1=N/S(=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 | CHEMBL138847 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WSTRMUBDMCVGEG-DNSYQMBRSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
795.5
MW (Da)
4.37
ALogP
8
HBA
2
HBD
153.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.7 | 8.7 | 2.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 2.0 | nM | 8.7 | Inhibition of human recombinant carbonic anhydrase II (CA2) | 11087579 |
| Carbonic anhydrase 4 | Ki | = | 12.0 | nM | 7.92 | Inhibition of bovine carbonic anhydrase IV (CA4) from bovine lung microsomes | 11087579 |
| Carbonic anhydrase 1 | Ki | = | 900.0 | nM | 6.05 | 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