Compound Detail
CHEMBL4285351
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NS(=O)(=O)c1ccc(C(=O)N/N=C/c2ccc(N3CCN(C(=O)OCc4ccccc4)CC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4285351 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCRAGPJNDUTFKN-MTDXEUNCSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
521.6
MW (Da)
2.56
ALogP
7
HBA
2
HBD
134.4
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 6.92 | 6.92 | 121.5 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.84 | 5.84 | 1447.5 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.72 | 5.72 | 1903.1 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.02 | 5.02 | 9638.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 7 | Ki | = | 121.5 | nM | 6.92 | Inhibition of human recombinant carbonic anhydrase 7 assessed as CO2 hydration p... | 30015076 |
| Carbonic anhydrase 2 | Ki | = | 1447.5 | nM | 5.84 | Inhibition of human recombinant carbonic anhydrase 2 assessed as CO2 hydration p... | 30015076 |
| Carbonic anhydrase 9 | Ki | = | 1903.1 | nM | 5.72 | Inhibition of human recombinant carbonic anhydrase 9 assessed as CO2 hydration p... | 30015076 |
| Carbonic anhydrase 1 | Ki | = | 9638.6 | nM | 5.02 | Inhibition of human recombinant carbonic anhydrase 1 assessed as CO2 hydration p... | 30015076 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30015076 | 10.1016/j.ejmech.2018.07.019 | Carbonic anhydrase 1 | 1 |
| 30015076 | 10.1016/j.ejmech.2018.07.019 | Carbonic anhydrase 2 | 1 |
| 30015076 | 10.1016/j.ejmech.2018.07.019 | Carbonic anhydrase 7 | 1 |
| 30015076 | 10.1016/j.ejmech.2018.07.019 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine