Compound Detail
CHEMBL198891
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Basic Information
| ChEMBL ID | CHEMBL198891 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BRYCUJLUILOXAI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
289.3
MW (Da)
1.44
ALogP
4
HBA
1
HBD
90.4
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.98
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.98 | 6.98 | 104.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.71 | 6.71 | 195.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 6.38 | 6.38 | 415.0 | 1 |
| Carbonic anhydrase 5A, mitochondrial CHEMBL4789 | Ki | 5.82 | 5.82 | 1516.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 104.0 | nM | 6.98 | Inhibition of recombinant human cytosolic isozyme CA II | 16203142 |
| Carbonic anhydrase 9 | Ki | = | 195.0 | nM | 6.71 | Inhibition of cloned human transmembrane, tumor-associated isozyme CA IX | 16203142 |
| Carbonic anhydrase 1 | Ki | = | 415.0 | nM | 6.38 | Inhibition of recombinant human cytosolic isozyme CA I | 16203142 |
| Carbonic anhydrase 5A, mitochondrial | Ki | = | 1516.0 | nM | 5.82 | Inhibition of recombinant human mitochondrial isozyme CA VA | 16203142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16203142 | 10.1016/j.bmcl.2005.08.102 | Carbonic anhydrase 1 | 1 |
| 16203142 | 10.1016/j.bmcl.2005.08.102 | Carbonic anhydrase 2 | 1 |
| 16203142 | 10.1016/j.bmcl.2005.08.102 | Carbonic anhydrase 5A, mitochondrial | 1 |
| 16203142 | 10.1016/j.bmcl.2005.08.102 | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine