Compound Detail
CHEMBL3038238
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Cl.Cl.NS(=O)(=O)c1ccc(CNCc2coc3ccccc3c2=O)cc1.NS(=O)(=O)c1ccc(CNCc2coc3ccccc3c2=O)cc1.[Zn+2]
Basic Information
| ChEMBL ID | CHEMBL3038238 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WVBLYDYZJDDYDN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL3040930 |
| Active Moiety | CHEMBL3040930 |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
1.73
ALogP
5
HBA
2
HBD
102.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.72 | 8.72 | 1.9 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.09 | 8.09 | 8.1 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.82 | 7.82 | 15.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 1.9 | nM | 8.72 | Inhibition constant against human carbonic anhydrase II | 15908204 |
| Carbonic anhydrase 9 | Ki | = | 8.1 | nM | 8.09 | Inhibition constant against human carbonic anhydrase IX | 15908204 |
| Carbonic anhydrase 1 | Ki | = | 12.0 | nM | 7.92 | Inhibition constant against human carbonic anhydrase I | 15908204 |
| Carbonic anhydrase 12 | Ki | = | 15.0 | nM | 7.82 | Inhibition constant against human carbonic anhydrase XII | 15908204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15908204 | 10.1016/j.bmcl.2005.04.055 | Carbonic anhydrase 1 | 1 |
| 15908204 | 10.1016/j.bmcl.2005.04.055 | Carbonic anhydrase 2 | 1 |
| 15908204 | 10.1016/j.bmcl.2005.04.055 | Carbonic anhydrase 9 | 1 |
| 15908204 | 10.1016/j.bmcl.2005.04.055 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine