Compound Detail
CHEMBL171792
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CCCc1cc(-c2ccccc2)cc(CCC)[n+]1-c1ccc(S(N)(=O)=O)cc1.[O-][Cl+3]([O-])([O-])[O-]
Basic Information
| ChEMBL ID | CHEMBL171792 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LJCMDNIZHPWQBZ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1181458 |
| Active Moiety | CHEMBL1181458 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
395.6
MW (Da)
4.18
ALogP
2
HBA
1
HBD
64.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.92 | 6.92 | 120.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.75 | 6.75 | 178.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 6.71 | 6.71 | 194.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 120.0 | nM | 6.92 | Inhibitory activity against human carbonic anhydrase II | 15012984 |
| Carbonic anhydrase 9 | Ki | = | 178.0 | nM | 6.75 | Inhibitory activity against human carbonic anhydrase IX | 15012984 |
| Carbonic anhydrase 4 | Ki | = | 194.0 | nM | 6.71 | Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes | 15012984 |
| Carbonic anhydrase 1 | Ki | = | 10000.0 | nM | 5.0 | Inhibitory activity against human carbonic anhydrase I | 15012984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15012984 | 10.1016/j.bmcl.2003.12.029 | Carbonic anhydrase 1 | 1 |
| 15012984 | 10.1016/j.bmcl.2003.12.029 | Carbonic anhydrase 2 | 1 |
| 15012984 | 10.1016/j.bmcl.2003.12.029 | Carbonic anhydrase 4 | 1 |
| 15012984 | 10.1016/j.bmcl.2003.12.029 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine