Compound Detail
CHEMBL169789
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Cc1cc(C(C)C)[n+](CCc2ccc(S(N)(=O)=O)cc2)c(C(C)C)c1.[O-][Cl+3]([O-])([O-])[O-]
Basic Information
| ChEMBL ID | CHEMBL169789 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZJRNWALSIWXSK-UHFFFAOYSA-M |
| Parent Compound | CHEMBL1181407 |
| Active Moiety | CHEMBL1181407 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
361.5
MW (Da)
3.42
ALogP
2
HBA
1
HBD
64.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.7 | 7.7 | 20.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.31 | 7.31 | 49.0 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.16 | 7.16 | 70.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.52 | 5.52 | 3000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 20.0 | nM | 7.7 | Inhibitory activity against human carbonic anhydrase II | 15012984 |
| Carbonic anhydrase 9 | Ki | = | 49.0 | nM | 7.31 | Inhibitory activity against human carbonic anhydrase IX | 15012984 |
| Carbonic anhydrase 4 | Ki | = | 70.0 | nM | 7.16 | Inhibitory activity against carbonic anhydrase IV from bovine lung microsomes | 15012984 |
| Carbonic anhydrase 1 | Ki | = | 3000.0 | nM | 5.52 | 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