Compound Detail
CHEMBL4472013
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)N3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4472013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYEUOBANRGNZCV-AZUAARDMSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
463.9
MW (Da)
1.94
ALogP
5
HBA
1
HBD
110.0
PSA (Ų)
0.74
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.11 | 8.11 | 7.8 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 7.5 | 7.5 | 31.3 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.47 | 7.47 | 33.9 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.5 | 6.5 | 314.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 7.8 | nM | 8.11 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... | 31476557 |
| Carbonic anhydrase 4 | Ki | = | 31.3 | nM | 7.5 | Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by... | 31476557 |
| Carbonic anhydrase 7 | Ki | = | 33.9 | nM | 7.47 | Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by... | 31476557 |
| Carbonic anhydrase 1 | Ki | = | 314.1 | nM | 6.5 | Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... | 31476557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31476557 | 10.1016/j.ejmech.2019.111642 | Carbonic anhydrase 1 | 1 |
| 31476557 | 10.1016/j.ejmech.2019.111642 | Carbonic anhydrase 2 | 1 |
| 31476557 | 10.1016/j.ejmech.2019.111642 | Carbonic anhydrase 4 | 1 |
| 31476557 | 10.1016/j.ejmech.2019.111642 | Carbonic anhydrase 7 | 1 |
Data from ChEMBL 36 via Core Engine