Compound Detail
CHEMBL140791
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NS(=O)(=O)c1nnc(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)s1
Basic Information
| ChEMBL ID | CHEMBL140791 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LSXMKXXXTANXHO-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
662.3
MW (Da)
3.89
ALogP
7
HBA
2
HBD
132.1
PSA (Ų)
0.37
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.72 | 6.72 | 192.0 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 3.0 | nM | 8.52 | 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 |
| Unchecked | Ki | = | 192.0 | nM | 6.72 | Inhibition of Plasmodium falciparum recombinant carbonic anhydrase | 18805693 |
| Unchecked | Ki | = | 192.0 | nM | 6.72 | Inhibition of Plasmodium falciparum recombinant carbonic anhydrase | 25466203 |
| Carbonic anhydrase 1 | Ki | = | 400.0 | nM | 6.4 | Inhibition of human recombinant carbonic anhydrase I (CA1) | 11087579 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11087579 | 10.1021/jm000296j | Oryctolagus cuniculus | 3 |
| 11087579 | 10.1021/jm000296j | Carbonic anhydrase 1 | 1 |
| 11087579 | 10.1021/jm000296j | Carbonic anhydrase 2 | 1 |
| 11087579 | 10.1021/jm000296j | Carbonic anhydrase 4 | 1 |
| 18805693 | 10.1016/j.bmcl.2008.09.030 | Unchecked | 1 |
| 18805693 | 10.1016/j.bmcl.2008.09.030 | Plasmodium falciparum | 1 |
| 25466203 | 10.1016/j.bmcl.2014.10.089 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine