Compound Detail
CHEMBL366086
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Basic Information
| ChEMBL ID | CHEMBL366086 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VNLQTNPEUBKUHE-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
367.4
MW (Da)
0.97
ALogP
8
HBA
2
HBD
129.3
PSA (Ų)
0.67
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.92 | 7.92 | 12.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.64 | 7.64 | 23.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.09 | 7.09 | 82.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 12.0 | nM | 7.92 | Inhibitory activity against human carbonic anhydrase IX expressed in Escherichia... | 15454239 |
| Carbonic anhydrase 2 | Ki | = | 23.0 | nM | 7.64 | Inhibitory activity against human carbonic anhydrase II expressed in Escherichia... | 15454239 |
| Carbonic anhydrase 1 | Ki | = | 82.0 | nM | 7.09 | Inhibitory activity against human carbonic anhydrase I expressed in Escherichia ... | 15454239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15454239 | 10.1016/j.bmcl.2004.07.087 | Carbonic anhydrase 1 | 1 |
| 15454239 | 10.1016/j.bmcl.2004.07.087 | Carbonic anhydrase 2 | 1 |
| 15454239 | 10.1016/j.bmcl.2004.07.087 | Carbonic anhydrase 9 | 1 |
| 15454239 | 10.1016/j.bmcl.2004.07.087 | Carbonic anhydrases; II & IX | 1 |
Data from ChEMBL 36 via Core Engine