Compound Detail
CHEMBL4475435
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NS(=O)(=O)c1ccc(N2C(=O)C[C@H](C(=O)NCCCN3CCOCC3)[C@H]2c2ccc(Cl)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4475435 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHMMMMGEFDYAPV-JTHBVZDNSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
521.0
MW (Da)
1.92
ALogP
6
HBA
2
HBD
122.0
PSA (Ų)
0.51
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.17 | 8.17 | 6.7 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.15 | 7.15 | 70.2 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.99 | 6.99 | 101.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 4 | Ki | = | 1.5 | nM | 8.82 | Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by... | 31476557 |
| Carbonic anhydrase 2 | Ki | = | 6.7 | nM | 8.17 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... | 31476557 |
| Carbonic anhydrase 7 | Ki | = | 70.2 | nM | 7.15 | Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by... | 31476557 |
| Carbonic anhydrase 1 | Ki | = | 101.8 | nM | 6.99 | 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