Compound Detail
CHEMBL175881
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NS(=O)(=O)c1ccc(C(=O)NNC(=O)Nc2ccc(C34CC5CC(CC(C5)C3)C4)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL175881 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZCXJVFDAYGIMG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
468.6
MW (Da)
3.27
ALogP
4
HBA
4
HBD
130.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.48 | 7.48 | 33.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 24.0 | nM | 7.62 | Inhibitory activity against Carbonic anhydrase IX | 15771455 |
| Carbonic anhydrase 2 | Ki | = | 33.0 | nM | 7.48 | Inhibitory activity against Carbonic anhydrase II | 15771455 |
| Carbonic anhydrase 1 | Ki | = | 2400.0 | nM | 5.62 | Inhibitory activity against Carbonic anhydrase I | 15771455 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15771455 | 10.1021/jm0494826 | Carbonic anhydrase 1 | 1 |
| 15771455 | 10.1021/jm0494826 | Carbonic anhydrase 2 | 1 |
| 15771455 | 10.1021/jm0494826 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine