Compound Detail
CHEMBL2112276
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NS(=O)(=O)c1ccc(CNC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)NCc2ccc(S(N)(=O)=O)cc2)CC(=O)[O-])CC(=O)[O-])cc1.[Zn+2]
Basic Information
| ChEMBL ID | CHEMBL2112276 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WGBQLHXVDNAZSW-UHFFFAOYSA-L |
| Parent Compound | CHEMBL286449 |
| Active Moiety | CHEMBL286449 |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
729.8
MW (Da)
-2.93
ALogP
12
HBA
7
HBD
300.1
PSA (Ų)
0.06
QED
3
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.05 | 8.05 | 9.0 | 2 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.41 | 7.41 | 39.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 9.0 | nM | 8.05 | Inhibition of cloned isozyme, human carbonic anhydrase II | 11229775 |
| Carbonic anhydrase 2 | Ki | = | 9.0 | nM | 8.05 | Inhibitory activity against Human carbonic anhydrase II | 11906288 |
| Carbonic anhydrase 4 | Ki | = | 21.0 | nM | 7.68 | Inhibition of cloned isozyme, human carbonic anhydrase IV | 11229775 |
| Carbonic anhydrase 4 | Ki | = | 21.0 | nM | 7.68 | Inhibitory activity against bovine carbonic anhydrase IV | 11906288 |
| Carbonic anhydrase 1 | Ki | = | 39.0 | nM | 7.41 | Inhibition of cloned isozyme, human carbonic anhydrase I | 11229775 |
| Carbonic anhydrase 1 | Ki | = | 39.0 | nM | 7.41 | Inhibitory activity against Human carbonic anhydrase I | 11906288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11229775 | 10.1016/s0960-894x(00)00722-8 | Carbonic anhydrase 1 | 1 |
| 11229775 | 10.1016/s0960-894x(00)00722-8 | Carbonic anhydrase 2 | 1 |
| 11229775 | 10.1016/s0960-894x(00)00722-8 | Carbonic anhydrase 4 | 1 |
| 11906288 | 10.1021/jm0108202 | Carbonic anhydrase 1 | 1 |
| 11906288 | 10.1021/jm0108202 | Carbonic anhydrase 2 | 1 |
| 11906288 | 10.1021/jm0108202 | Carbonic anhydrase 4 | 1 |
Data from ChEMBL 36 via Core Engine