Compound Detail
CHEMBL2111218
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Cn1nc(S(N)(=O)=O)s/c1=N\C(=O)CN(CCN(CCN(CC(=O)O)CC(=O)/N=c1/sc(S(N)(=O)=O)nn1C)CC(=O)[O-])CC(=O)[O-].[Zn+2]
Basic Information
| ChEMBL ID | CHEMBL2111218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBSZYPKNRKXZFK-WUTWFRQFSA-L |
| Parent Compound | CHEMBL154106 |
| Active Moiety | CHEMBL154106 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
745.8
MW (Da)
-5.71
ALogP
18
HBA
5
HBD
336.4
PSA (Ų)
0.09
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 9.4 | 9.4 | 0.4 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.37 | 7.37 | 43.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 0.4 | nM | 9.4 | Inhibition of cloned isozyme, human carbonic anhydrase II | 11229775 |
| Carbonic anhydrase 4 | Ki | = | 5.0 | nM | 8.3 | Inhibition of cloned isozyme, human carbonic anhydrase IV | 11229775 |
| Carbonic anhydrase 1 | Ki | = | 43.0 | nM | 7.37 | Inhibition of cloned isozyme, human carbonic anhydrase I | 11229775 |
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 |
Data from ChEMBL 36 via Core Engine