Compound Detail
CHEMBL4849692
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Basic Information
| ChEMBL ID | CHEMBL4849692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CQJQPRLRRCOLRL-IGAJHJTCSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
352.4
MW (Da)
3.46
ALogP
4
HBA
3
HBD
96.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 4.84 | 4.84 | 14400.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 4.79 | 4.79 | 16100.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 4.29 | 4.29 | 51300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 14400.0 | nM | 4.84 | Inhibition of human CA12 measured after 15 mins by stopped flow carbon dioxide a... | 34482273 |
| Carbonic anhydrase 9 | Ki | = | 16100.0 | nM | 4.79 | Inhibition of human CA9 measured after 15 mins by stopped flow carbon dioxide an... | 34482273 |
| Carbonic anhydrase 2 | Ki | = | 51300.0 | nM | 4.29 | Inhibition of human CA2 measured after 15 mins by stopped flow carbon dioxide an... | 34482273 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34482273 | 10.1016/j.ejmech.2021.113800 | Carbonic anhydrase 1 | 1 |
| 34482273 | 10.1016/j.ejmech.2021.113800 | Carbonic anhydrase 2 | 1 |
| 34482273 | 10.1016/j.ejmech.2021.113800 | Carbonic anhydrase 9 | 1 |
| 34482273 | 10.1016/j.ejmech.2021.113800 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine