Compound Detail
CHEMBL372497
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Basic Information
| ChEMBL ID | CHEMBL372497 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DTGFVTKWZXIWGH-BHGWPJFGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
435.5
MW (Da)
3.03
ALogP
8
HBA
2
HBD
140.5
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.72 | 7.72 | 19.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.62 | 7.62 | 24.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.39 | 7.39 | 41.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 19.0 | nM | 7.72 | Inhibition constant against human carbonic anhydrase XII | 15908204 |
| Carbonic anhydrase 9 | Ki | = | 24.0 | nM | 7.62 | Inhibition constant against human carbonic anhydrase IX | 15908204 |
| Carbonic anhydrase 1 | Ki | = | 32.0 | nM | 7.5 | Inhibition constant against human carbonic anhydrase I | 15908204 |
| Carbonic anhydrase 2 | Ki | = | 41.0 | nM | 7.39 | Inhibition constant against human carbonic anhydrase II | 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