Compound Detail
CHEMBL413357
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Basic Information
| ChEMBL ID | CHEMBL413357 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NATXSWCETFONRM-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
426.5
MW (Da)
1.03
ALogP
7
HBA
5
HBD
168.2
PSA (Ų)
0.14
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.57 | 7.57 | 27.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.87 | 6.87 | 135.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 24.0 | nM | 7.62 | Inhibitory activity against catalytic domain of human carbonic anhydrase XII | 16039853 |
| Carbonic anhydrase 2 | Ki | = | 27.0 | nM | 7.57 | Inhibitory activity against human carbonic anhydrase II | 16039853 |
| Carbonic anhydrase 1 | Ki | = | 135.0 | nM | 6.87 | Inhibitory activity against human carbonic anhydrase I | 16039853 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16039853 | 10.1016/j.bmcl.2005.06.054 | Carbonic anhydrase 1 | 1 |
| 16039853 | 10.1016/j.bmcl.2005.06.054 | Carbonic anhydrase 2 | 1 |
| 16039853 | 10.1016/j.bmcl.2005.06.054 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine