Compound Detail
CHEMBL432083
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NS(=O)(=O)c1nnc(NC(=O)CN(CCN(CCN(CC(=O)O)CC(=O)Nc2nnc(S(N)(=O)=O)s2)CC(=O)O)CC(=O)O)s1
Basic Information
| ChEMBL ID | CHEMBL432083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ABKUNMXQTDTBPW-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
717.8
MW (Da)
-4.58
ALogP
18
HBA
7
HBD
351.7
PSA (Ų)
0.06
QED
3
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 9.0 | 8.435 | 1.0 | 2 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.55 | 8.55 | 2.8 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 8.15 | 8.15 | 7.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.08 | 8.08 | 8.3 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.3 | 6.805 | 50.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 1.0 | nM | 9.0 | Inhibition of cloned isozyme, human carbonic anhydrase II | 11229775 |
| Carbonic anhydrase 12 | Ki | = | 2.8 | nM | 8.55 | Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay | 18042384 |
| Carbonic anhydrase 4 | Ki | = | 7.0 | nM | 8.15 | Inhibition of cloned isozyme, human carbonic anhydrase IV | 11229775 |
| Carbonic anhydrase 9 | Ki | = | 8.3 | nM | 8.08 | Inhibition of human recombinant CA9 by CO2 hydration stopped flow assay | 18042384 |
| Carbonic anhydrase 2 | Ki | = | 13.4 | nM | 7.87 | Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay | 18042384 |
| Carbonic anhydrase 1 | Ki | = | 50.0 | nM | 7.3 | Inhibition of cloned isozyme, human carbonic anhydrase I | 11229775 |
| Carbonic anhydrase 1 | Ki | = | 487.0 | nM | 6.31 | Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay | 18042384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11229775 | 10.1016/s0960-894x(00)00722-8 | Oryctolagus cuniculus | 6 |
| 11229775 | 10.1016/s0960-894x(00)00722-8 | ADMET | 2 |
| 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 |
| 11229775 | 10.1016/s0960-894x(00)00722-8 | No relevant target | 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