Compound Detail
CHEMBL34546
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NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)s1
Basic Information
| ChEMBL ID | CHEMBL34546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KTKGBEYRKDMODK-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
616.6
MW (Da)
-3.97
ALogP
16
HBA
6
HBD
311.2
PSA (Ų)
0.10
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 8.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.68 | 8.68 | 2.1 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.22 | 8.09 | 6.0 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.07 | 7.585 | 8.6 | 2 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.07 | 8.07 | 8.5 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.92 | 7.92 | 12.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 2.1 | nM | 8.68 | Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay | 18042384 |
| Carbonic anhydrase 2 | Ki | = | 6.0 | nM | 8.22 | Inhibitory activity against Human carbonic anhydrase II | 11906288 |
| Carbonic anhydrase 1 | Ki | = | 8.6 | nM | 8.07 | Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay | 18042384 |
| Carbonic anhydrase 9 | Ki | = | 8.5 | nM | 8.07 | Inhibition of human recombinant CA9 by CO2 hydration stopped flow assay | 18042384 |
| Carbonic anhydrase 2 | Ki | = | 11.0 | nM | 7.96 | Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay | 18042384 |
| Carbonic anhydrase 4 | Ki | = | 12.0 | nM | 7.92 | Inhibitory activity against bovine carbonic anhydrase IV | 11906288 |
| Carbonic anhydrase 1 | Ki | = | 80.0 | nM | 7.1 | 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 |
| 18042384 | 10.1016/j.bmcl.2007.11.025 | Carbonic anhydrase 1 | 1 |
| 18042384 | 10.1016/j.bmcl.2007.11.025 | Carbonic anhydrase 2 | 1 |
| 18042384 | 10.1016/j.bmcl.2007.11.025 | Carbonic anhydrase 9 | 1 |
| 18042384 | 10.1016/j.bmcl.2007.11.025 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine