Compound Detail
CHEMBL381243
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Basic Information
| ChEMBL ID | CHEMBL381243 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBYPGUINQFECHD-DJKKODMXSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
342.4
MW (Da)
2.50
ALogP
5
HBA
1
HBD
102.7
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.46 | 7.46 | 35.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.32 | 7.32 | 48.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.28 | 7.28 | 52.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.21 | 7.21 | 62.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 35.0 | nM | 7.46 | Inhibition constant against human carbonic anhydrase II | 15908204 |
| Carbonic anhydrase 9 | Ki | = | 48.0 | nM | 7.32 | Inhibition constant against human carbonic anhydrase IX | 15908204 |
| Carbonic anhydrase 12 | Ki | = | 52.0 | nM | 7.28 | Inhibition constant against human carbonic anhydrase XII | 15908204 |
| Carbonic anhydrase 1 | Ki | = | 62.0 | nM | 7.21 | Inhibition constant against human carbonic anhydrase I | 15908204 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15908204 | 10.1016/j.bmcl.2005.04.055 | Carbonic anhydrase 1 | 1 |
| 15908204 | 10.1016/j.bmcl.2005.04.055 | Carbonic anhydrase 2 | 1 |
| 15908204 | 10.1016/j.bmcl.2005.04.055 | Carbonic anhydrase 9 | 1 |
| 15908204 | 10.1016/j.bmcl.2005.04.055 | Carbonic anhydrase 12 | 1 |
| 19303173 | 10.1016/j.ejmech.2009.02.016 | Carbonic anhydrase 2 | 1 |
Data from ChEMBL 36 via Core Engine