Compound Detail
CHEMBL512809
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Basic Information
| ChEMBL ID | CHEMBL512809 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PLCKTMGWXIPGQX-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
344.4
MW (Da)
1.90
ALogP
6
HBA
1
HBD
100.1
PSA (Ų)
0.78
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 5B, mitochondrial CHEMBL3969 | Ki | 7.98 | 7.98 | 10.5 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.93 | 7.93 | 11.7 | 1 |
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | Ki | 7.77 | 7.77 | 16.9 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.24 | 5.24 | 5800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 5B, mitochondrial | Ki | = | 10.5 | nM | 7.98 | Inhibition of human recombinant CA5B by CO2 hydration assay | 18644716 |
| Carbonic anhydrase 2 | Ki | = | 11.7 | nM | 7.93 | Inhibition of human cloned CA2 by CO2 hydration assay | 18644716 |
| Carbonic anhydrase 5A, mitochondrial | Ki | = | 16.9 | nM | 7.77 | Inhibition of human recombinant CA5A by CO2 hydration assay | 18644716 |
| Carbonic anhydrase 1 | Ki | = | 5800.0 | nM | 5.24 | Inhibition of human cloned CA1 by CO2 hydration assay | 18644716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18644716 | 10.1016/j.bmcl.2008.07.010 | Carbonic anhydrase 1 | 1 |
| 18644716 | 10.1016/j.bmcl.2008.07.010 | Carbonic anhydrase 2 | 1 |
| 18644716 | 10.1016/j.bmcl.2008.07.010 | Carbonic anhydrase 5A, mitochondrial | 1 |
| 18644716 | 10.1016/j.bmcl.2008.07.010 | Carbonic anhydrase 5B, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine