Compound Detail
CHEMBL33478
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NS(=O)(=O)c1nc2ccc(OC(=O)CN(CCOCCOCCN(CC(=O)O)CC(=O)Oc3ccc4nc(S(N)(=O)=O)sc4c3)CC(=O)O)cc2s1
Basic Information
| ChEMBL ID | CHEMBL33478 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DWSHVVSVJWDKEK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
804.9
MW (Da)
-0.48
ALogP
18
HBA
4
HBD
298.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 9.22 | 9.22 | 0.6 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 8.3 | 8.3 | 5.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.68 | 7.68 | 21.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 0.6 | nM | 9.22 | Inhibitory activity against Human carbonic anhydrase II | 11906288 |
| Carbonic anhydrase 4 | Ki | = | 5.0 | nM | 8.3 | Inhibitory activity against bovine carbonic anhydrase IV | 11906288 |
| Carbonic anhydrase 1 | Ki | = | 21.0 | nM | 7.68 | Inhibitory activity against Human carbonic anhydrase I | 11906288 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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