Compound Detail
CHEMBL3233395
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
O=C1NS(=O)(=O)c2cc(-n3cc(CO[C@@H]4O[C@H](CO)[C@@H](O)[C@H](O)[C@H]4O)nn3)ccc21
Basic Information
| ChEMBL ID | CHEMBL3233395 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CUFOYUJLNJPOJR-RSQMQNDGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
442.4
MW (Da)
-2.98
ALogP
12
HBA
5
HBD
193.3
PSA (Ų)
0.32
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.3 | 7.3 | 49.5 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.24 | 6.24 | 572.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 49.5 | nM | 7.3 | Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia co... | 24689792 |
| Carbonic anhydrase 12 | Ki | = | 572.0 | nM | 6.24 | Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia c... | 24689792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24689792 | 10.1021/jm500255y | Unchecked | 4 |
| 24689792 | 10.1021/jm500255y | Carbonic anhydrase 1 | 1 |
| 24689792 | 10.1021/jm500255y | Carbonic anhydrase 2 | 1 |
| 24689792 | 10.1021/jm500255y | Carbonic anhydrase 9 | 1 |
| 24689792 | 10.1021/jm500255y | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine