Compound Detail
CHEMBL5565594
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
Basic Information
| ChEMBL ID | CHEMBL5565594 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AIBZOXIWLFUJES-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
2.41
ALogP
8
HBA
3
HBD
159.1
PSA (Ų)
0.38
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.8 | 7.8 | 15.7 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.51 | 7.51 | 30.8 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.12 | 7.12 | 75.2 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.36 | 6.36 | 441.9 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 15.7 | nM | 7.8 | Inhibition of human CA12 assessed as inhibition constant preincubated for 15 min... | 38810335 |
| Carbonic anhydrase 2 | Ki | = | 30.8 | nM | 7.51 | Inhibition of human CA2 assessed as inhibition constant preincubated for 15 mins... | 38810335 |
| Carbonic anhydrase 9 | Ki | = | 75.2 | nM | 7.12 | Inhibition of human CA9 assessed as inhibition constant preincubated for 15 mins... | 38810335 |
| Carbonic anhydrase 1 | Ki | = | 441.9 | nM | 6.36 | Inhibition of human CA1 assessed as inhibition constant preincubated for 15 mins... | 38810335 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38810335 | 10.1016/j.ejmech.2024.116527 | Unchecked | 4 |
| 38810335 | 10.1016/j.ejmech.2024.116527 | Carbonic anhydrase 1 | 1 |
| 38810335 | 10.1016/j.ejmech.2024.116527 | Carbonic anhydrase 2 | 1 |
| 38810335 | 10.1016/j.ejmech.2024.116527 | Carbonic anhydrase 9 | 1 |
| 38810335 | 10.1016/j.ejmech.2024.116527 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine