Compound Detail
CHEMBL34526
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NS(=O)(=O)c1ccc(CCNC(=O)CN(CCN(CC(=O)O)CC(=O)NCCc2ccc(S(N)(=O)=O)cc2)CC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL34526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NIYUBSMBQZFXKI-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
656.7
MW (Da)
-2.23
ALogP
10
HBA
6
HBD
259.6
PSA (Ų)
0.09
QED
2
Ro5 Violations
19
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 7 meas. best 9.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 9.11 | 8.295 | 0.8 | 2 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.55 | 8.55 | 2.8 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.09 | 8.09 | 8.2 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.03 | 7.215 | 9.4 | 2 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 7.27 | 7.27 | 54.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 0.77 | nM | 9.11 | Inhibition of human recombinant CA2 by CO2 hydration stopped flow assay | 18042384 |
| Carbonic anhydrase 12 | Ki | = | 2.8 | nM | 8.55 | Inhibition of human recombinant CA12 by CO2 hydration stopped flow assay | 18042384 |
| Carbonic anhydrase 9 | Ki | = | 8.2 | nM | 8.09 | Inhibition of human recombinant CA9 by CO2 hydration stopped flow assay | 18042384 |
| Carbonic anhydrase 1 | Ki | = | 9.4 | nM | 8.03 | Inhibition of human recombinant CA1 by CO2 hydration stopped flow assay | 18042384 |
| Carbonic anhydrase 2 | Ki | = | 33.0 | nM | 7.48 | Inhibitory activity against Human carbonic anhydrase II | 11906288 |
| Carbonic anhydrase 4 | Ki | = | 54.0 | nM | 7.27 | Inhibitory activity against bovine carbonic anhydrase IV | 11906288 |
| Carbonic anhydrase 1 | Ki | = | 400.0 | nM | 6.4 | 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