Compound Detail
CHEMBL111216
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)c1nnc(NS(=O)(=O)c2ccc(NC(=O)[C@@H]3C4C=CC(C4)C3C(=O)O)cc2)s1
Basic Information
| ChEMBL ID | CHEMBL111216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPZCWRLFOWPBIA-HPJYBOFKSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
0.45
ALogP
9
HBA
4
HBD
198.5
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.26 | 8.26 | 5.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 1.5 | nM | 8.82 | Inhibitory effect on human Carbonic anhydrase II | 11784136 |
| Carbonic anhydrase 4 | Ki | = | 4.0 | nM | 8.4 | Inhibitory effect on bovine Carbonic anhydrase IV | 11784136 |
| Carbonic anhydrase 1 | Ki | = | 5.5 | nM | 8.26 | Inhibitory effect on human carbonic anhydrase I | 11784136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11784136 | 10.1021/jm0109199 | Mus musculus | 2 |
| 11784136 | 10.1021/jm0109199 | Carbonic anhydrase 1 | 1 |
| 11784136 | 10.1021/jm0109199 | Carbonic anhydrase 2 | 1 |
| 11784136 | 10.1021/jm0109199 | Carbonic anhydrase 4 | 1 |
| 11784136 | 10.1021/jm0109199 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine