Compound Detail
CHEMBL77359
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NS(=O)(=O)c1ccc(NS(=O)(=O)c2ccc(NC(=O)c3c(F)c(F)cc(F)c3F)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL77359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KSLIFUYWHHVFOE-UHFFFAOYSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
503.5
MW (Da)
2.94
ALogP
5
HBA
3
HBD
135.4
PSA (Ų)
0.35
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.49 | 8.49 | 3.2 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.72 | 7.72 | 19.0 | 2 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.2 | 7.2 | 63.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.2 | 5.2 | 6300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 3.2 | nM | 8.49 | Inhibitory activity against human carbonic anhydrase IX | 15081039 |
| Carbonic anhydrase 2 | Ki | = | 19.0 | nM | 7.72 | Inhibitory activity against human carbonic anhydrase II | 15081039 |
| Carbonic anhydrase 2 | Ki | = | 19.0 | nM | 7.72 | In vitro inhibitory activity against human carbonic anhydrase II (hCAII) | 15139757 |
| Carbonic anhydrase 4 | Ki | = | 63.0 | nM | 7.2 | In vitro inhibitory activity against bovine carbonic anhydrase IV (CAIV) | 15139757 |
| Carbonic anhydrase 1 | Ki | = | 6300.0 | nM | 5.2 | Inhibitory activity against human carbonic anhydrase I | 15081039 |
| Carbonic anhydrase 1 | Ki | = | 6300.0 | nM | 5.2 | In vitro inhibitory activity against human carbonic anhydrase I (hCAI) | 15139757 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15081039 | 10.1016/j.bmcl.2004.01.095 | Carbonic anhydrase 1 | 1 |
| 15081039 | 10.1016/j.bmcl.2004.01.095 | Carbonic anhydrase 2 | 1 |
| 15081039 | 10.1016/j.bmcl.2004.01.095 | Carbonic anhydrase 9 | 1 |
| 15081039 | 10.1016/j.bmcl.2004.01.095 | Carbonic anhydrases; II & IX | 1 |
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 1 | 1 |
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 2 | 1 |
| 15139757 | 10.1021/jm031116j | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine