Compound Detail
CHEMBL4516972
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
CN1CCN(C(=O)[C@H]2CC(=O)N(c3ccc(S(N)(=O)=O)cc3)[C@@H]2c2ccc(Cl)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4516972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CIXRBVPFMWBGEY-PZJWPPBQSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.0
MW (Da)
1.86
ALogP
5
HBA
1
HBD
104.0
PSA (Ų)
0.72
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.35 | 8.35 | 4.5 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 8.33 | 8.33 | 4.7 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.24 | 7.24 | 58.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.09 | 6.09 | 819.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 4.5 | nM | 8.35 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... | 31476557 |
| Carbonic anhydrase 4 | Ki | = | 4.7 | nM | 8.33 | Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by... | 31476557 |
| Carbonic anhydrase 7 | Ki | = | 58.0 | nM | 7.24 | Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by... | 31476557 |
| Carbonic anhydrase 1 | Ki | = | 819.3 | nM | 6.09 | 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