Compound Detail
CHEMBL5282415
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Basic Information
| ChEMBL ID | CHEMBL5282415 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IPSZZGQBFIICSX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
3.46
ALogP
6
HBA
2
HBD
96.0
PSA (Ų)
0.70
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.21 | 8.21 | 6.2 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.27 | 7.27 | 53.5 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.63 | 6.63 | 232.2 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.47 | 6.47 | 342.1 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 6.2 | nM | 8.21 | Inhibition of human CA12 preincubated for 15 mins by phenol red dye based stoppe... | 32795767 |
| Carbonic anhydrase 9 | Ki | = | 53.5 | nM | 7.27 | Inhibition of human CA9 preincubated for 15 mins by phenol red dye based stopped... | 32795767 |
| Carbonic anhydrase 1 | Ki | = | 232.16 | nM | 6.63 | Inhibition of human CA1 | 32795767 |
| Carbonic anhydrase 2 | Ki | = | 342.07 | nM | 6.47 | Inhibition of human CA2 | 32795767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32795767 | 10.1016/j.ejmech.2020.112666 | Unchecked | 3 |
| 32795767 | 10.1016/j.ejmech.2020.112666 | Carbonic anhydrase 1 | 1 |
| 32795767 | 10.1016/j.ejmech.2020.112666 | Carbonic anhydrase 2 | 1 |
| 32795767 | 10.1016/j.ejmech.2020.112666 | Ca9-22 | 1 |
| 32795767 | 10.1016/j.ejmech.2020.112666 | HSC-2 | 1 |
| 32795767 | 10.1016/j.ejmech.2020.112666 | HSC-3 | 1 |
| 32795767 | 10.1016/j.ejmech.2020.112666 | Carbonic anhydrase 9 | 1 |
| 32795767 | 10.1016/j.ejmech.2020.112666 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine