Compound Detail
CHEMBL4868916
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Basic Information
| ChEMBL ID | CHEMBL4868916 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSAKCDUIGYONMW-QIAUARBPSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
401.4
MW (Da)
2.72
ALogP
5
HBA
3
HBD
119.8
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.14 | 6.14 | 721.2 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.04 | 6.04 | 902.6 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.19 | 5.19 | 6478.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.75 | 4.75 | 17839.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 721.2 | nM | 6.14 | Inhibition of human CA12 measured after 15 mins by stopped flow carbon dioxide a... | 34482273 |
| Carbonic anhydrase 9 | Ki | = | 902.6 | nM | 6.04 | Inhibition of human CA9 measured after 15 mins by stopped flow carbon dioxide an... | 34482273 |
| Carbonic anhydrase 2 | Ki | = | 6478.0 | nM | 5.19 | Inhibition of human CA2 measured after 15 mins by stopped flow carbon dioxide an... | 34482273 |
| Carbonic anhydrase 1 | Ki | = | 17839.0 | nM | 4.75 | Inhibition of human CA1 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