Compound Detail
CHEMBL361827
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Basic Information
| ChEMBL ID | CHEMBL361827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VPQCNGWOFGWYOE-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
412.4
MW (Da)
2.75
ALogP
4
HBA
4
HBD
96.6
PSA (Ų)
0.12
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.82 | 7.82 | 15.0 | 2 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.72 | 7.68 | 19.0 | 3 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.11 | 7.095 | 78.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 15.0 | nM | 7.82 | Inhibitory constant against human Carbonic anhydrase IX | 15780637 |
| Carbonic anhydrase 9 | Ki | = | 15.0 | nM | 7.82 | Inhibition of catalytic domain of human recombinant carbonic anhydrase IX | 16134940 |
| Carbonic anhydrase 12 | Ki | = | 18.0 | nM | 7.75 | Inhibitory activity against catalytic domain of human carbonic anhydrase XII | 16039853 |
| Carbonic anhydrase 2 | Ki | = | 19.0 | nM | 7.72 | Inhibition of human carbonic anhydrase II | 15780637 |
| Carbonic anhydrase 2 | Ki | = | 19.0 | nM | 7.72 | Inhibition of cloned human carbonic anhydrase II | 16134940 |
| Carbonic anhydrase 2 | Ki | = | 25.0 | nM | 7.6 | Inhibitory activity against human carbonic anhydrase II | 16039853 |
| Carbonic anhydrase 1 | Ki | = | 78.0 | nM | 7.11 | Inhibitory constant against human Carbonic anhydrase I | 15780637 |
| Carbonic anhydrase 1 | Ki | = | 84.0 | nM | 7.08 | 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 |
| 15780637 | 10.1016/j.bmcl.2005.01.086 | Carbonic anhydrase 1 | 1 |
| 15780637 | 10.1016/j.bmcl.2005.01.086 | Carbonic anhydrase 2 | 1 |
| 15780637 | 10.1016/j.bmcl.2005.01.086 | Carbonic anhydrase 9 | 1 |
| 16134940 | 10.1021/jm050333c | Carbonic anhydrase 2 | 1 |
| 16134940 | 10.1021/jm050333c | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine