Compound Detail
CHEMBL364081
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Basic Information
| ChEMBL ID | CHEMBL364081 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGWPECDPFUDBHS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
457.6
MW (Da)
1.39
ALogP
6
HBA
4
HBD
134.0
PSA (Ų)
0.27
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 8.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.17 | 8.17 | 6.7 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.09 | 8.09 | 8.1 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.98 | 6.98 | 105.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 6.7 | nM | 8.17 | Inhibitory constant against human Carbonic anhydrase IX | 15837325 |
| Carbonic anhydrase 2 | Ki | = | 8.1 | nM | 8.09 | Inhibitory constant against human Carbonic anhydrase II | 15837325 |
| Carbonic anhydrase 1 | Ki | = | 105.0 | nM | 6.98 | Inhibitory constant against human Carbonic anhydrase I | 15837325 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15837325 | 10.1016/j.bmcl.2005.02.087 | Carbonic anhydrase 1 | 1 |
| 15837325 | 10.1016/j.bmcl.2005.02.087 | Carbonic anhydrase 2 | 1 |
| 15837325 | 10.1016/j.bmcl.2005.02.087 | Carbonic anhydrase 9 | 1 |
| 15837325 | 10.1016/j.bmcl.2005.02.087 | Carbonic anhydrases; II & IX | 1 |
Data from ChEMBL 36 via Core Engine