Compound Detail
CHEMBL426625
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Basic Information
| ChEMBL ID | CHEMBL426625 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QPVFGULPYDYZTG-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
519.7
MW (Da)
-1.23
ALogP
12
HBA
6
HBD
165.5
PSA (Ų)
0.20
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 6.56
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.56 | 6.56 | 274.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.47 | 6.47 | 338.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.79 | 5.79 | 1635.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 274.0 | nM | 6.56 | Inhibitory constant against human Carbonic anhydrase IX | 15905091 |
| Carbonic anhydrase 2 | Ki | = | 338.0 | nM | 6.47 | Inhibitory constant against human Carbonic anhydrase II | 15905091 |
| Carbonic anhydrase 1 | Ki | = | 1635.0 | nM | 5.79 | Inhibitory constant against human Carbonic anhydrase I | 15905091 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15905091 | 10.1016/j.bmcl.2005.04.056 | Carbonic anhydrase 1 | 1 |
| 15905091 | 10.1016/j.bmcl.2005.04.056 | Carbonic anhydrase 2 | 1 |
| 15905091 | 10.1016/j.bmcl.2005.04.056 | Carbonic anhydrase 9 | 1 |
| 15905091 | 10.1016/j.bmcl.2005.04.056 | Carbonic anhydrases; II & IX | 1 |
Data from ChEMBL 36 via Core Engine