Compound Detail
CHEMBL365558
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Basic Information
| ChEMBL ID | CHEMBL365558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVSWUJNBHHDSMN-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
414.5
MW (Da)
0.92
ALogP
5
HBA
4
HBD
144.7
PSA (Ų)
0.32
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.4 | 8.4 | 4.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.43 | 7.43 | 37.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.1 | 7.1 | 79.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 3.0 | nM | 8.52 | Inhibitory activity against human Carbonic anhydrase IX (hCA IX) | 16168653 |
| Carbonic anhydrase 2 | Ki | = | 4.0 | nM | 8.4 | Inhibitory activity against human Carbonic anhydrase II (hCA II) | 16168653 |
| Carbonic anhydrase 1 | Ki | = | 37.0 | nM | 7.43 | Inhibitory activity against human Carbonic anhydrase I (hCA I) | 16168653 |
| Carbonic anhydrase 12 | Ki | = | 79.0 | nM | 7.1 | Inhibitory activity against human Carbonic anhydrase XII (hCA XII) | 16168653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16168653 | 10.1016/j.bmcl.2005.08.048 | Carbonic anhydrase 1 | 1 |
| 16168653 | 10.1016/j.bmcl.2005.08.048 | Carbonic anhydrase 2 | 1 |
| 16168653 | 10.1016/j.bmcl.2005.08.048 | Carbonic anhydrase 9 | 1 |
| 16168653 | 10.1016/j.bmcl.2005.08.048 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine