Compound Detail
CHEMBL5177984
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Basic Information
| ChEMBL ID | CHEMBL5177984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BGDXEZRUXLQTSE-UHFFFAOYSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
241.2
MW (Da)
1.33
ALogP
5
HBA
0
HBD
86.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.57 | 7.57 | 27.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 27.0 | nM | 7.57 | Binding affinity to human recombinant CA9 assessed as inhibition constant incuba... | 33121862 |
| Carbonic anhydrase 9 | Ki | = | 27.0 | nM | 7.57 | Inhibition of human CA IX by stopped flow CO2 hydrase assay | 38308950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33121862 | 10.1016/j.ejmech.2020.112923 | Carbonic anhydrase 9 | 1 |
| 33121862 | 10.1016/j.ejmech.2020.112923 | Carbonic anhydrase 12 | 1 |
| 38308950 | 10.1016/j.ejmech.2024.116170 | Unchecked | 1 |
| 38308950 | 10.1016/j.ejmech.2024.116170 | Carbonic anhydrase 2 | 1 |
| 38308950 | 10.1016/j.ejmech.2024.116170 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine