Compound Detail
CHEMBL4540833
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
COC(=O)[C@H]1[C@H](c2ccc(S(N)(=O)=O)cc2)N(C(C)C)C(=O)CN1S(C)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL4540833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BIXRWCJUESIJPO-LSDHHAIUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
433.5
MW (Da)
-0.57
ALogP
7
HBA
1
HBD
144.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Carbonic anhydrase 7 CHEMBL2326 | Ki | 7.07 | 7.07 | 85.4 | 1 |
| Carbonic anhydrase 4 CHEMBL3729 | Ki | 6.28 | 6.28 | 521.3 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.09 | 6.09 | 816.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 5.2 | nM | 8.28 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... | 31476557 |
| Carbonic anhydrase 7 | Ki | = | 85.4 | nM | 7.07 | Inhibition of human recombinant carbonic anhydrase 7 preincubated for 15 mins by... | 31476557 |
| Carbonic anhydrase 4 | Ki | = | 521.3 | nM | 6.28 | Inhibition of human recombinant carbonic anhydrase 4 preincubated for 15 mins by... | 31476557 |
| Carbonic anhydrase 1 | Ki | = | 816.3 | 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