Compound Detail
CHEMBL388453
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NS(=O)(=O)c1ccc(CCNC(=O)CN(CC(=O)O)S(=O)(=O)c2ccc(Oc3ccccc3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL388453 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XALJTPOAALNLJP-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
547.6
MW (Da)
1.56
ALogP
7
HBA
3
HBD
173.2
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.65
Ki 3 meas. best 8.19
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.19 | 8.19 | 6.4 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.03 | 8.03 | 9.3 | 1 |
| 72 kDa type IV collagenase CHEMBL333 | IC50 | 5.65 | 5.65 | 2230.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.46 | 5.46 | 3430.0 | 1 |
| Neutrophil collagenase CHEMBL4588 | IC50 | 5.36 | 5.36 | 4360.0 | 1 |
| Matrix metalloproteinase-14 CHEMBL3869 | IC50 | 5.05 | 5.05 | 8950.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 6.4 | nM | 8.19 | Inhibition of human recombinant CA9 catalytic domain by stopped-flow CO2 hydrase... | 19053764 |
| Carbonic anhydrase 2 | Ki | = | 9.3 | nM | 8.03 | Inhibition of human recombinant CA2 by stopped-flow CO2 hydrase assay | 19053764 |
| 72 kDa type IV collagenase | IC50 | = | 2230.0 | nM | 5.65 | Inhibition of human recombinant MMP2 transfected in mouse melanoma cells | 19053764 |
| Carbonic anhydrase 1 | Ki | = | 3430.0 | nM | 5.46 | Inhibition of human recombinant CA1 by stopped-flow CO2 hydrase assay | 19053764 |
| Neutrophil collagenase | IC50 | = | 4360.0 | nM | 5.36 | Inhibition of MMP8 | 19053764 |
| Matrix metalloproteinase-14 | IC50 | = | 8950.0 | nM | 5.05 | Inhibition of MMP14 | 19053764 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19053764 | 10.1021/jm800964f | Unchecked | 2 |
| 17251018 | 10.1016/j.bmcl.2006.12.107 | Carbonic anhydrase 1 | 1 |
| 17251018 | 10.1016/j.bmcl.2006.12.107 | Carbonic anhydrase 2 | 1 |
| 17251018 | 10.1016/j.bmcl.2006.12.107 | Carbonic anhydrase 9 | 1 |
| 17251018 | 10.1016/j.bmcl.2006.12.107 | Unchecked | 1 |
| 19053764 | 10.1021/jm800964f | 72 kDa type IV collagenase | 1 |
| 19053764 | 10.1021/jm800964f | Neutrophil collagenase | 1 |
| 19053764 | 10.1021/jm800964f | Matrix metalloproteinase-14 | 1 |
| 19053764 | 10.1021/jm800964f | Carbonic anhydrase 1 | 1 |
| 19053764 | 10.1021/jm800964f | Carbonic anhydrase 2 | 1 |
| 19053764 | 10.1021/jm800964f | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine