Compound Detail
CHEMBL23591
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Basic Information
| ChEMBL ID | CHEMBL23591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQNHPPBUHNMQIO-UHFFFAOYSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
242.3
MW (Da)
1.07
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 8 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.08 | 7.08 | 83.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.07 | 7.07 | 85.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.69 | 6.69 | 206.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.64 | 6.64 | 227.0 | 2 |
| Carbonic anhydrase 4 CHEMBL281 | Ki | 5.59 | 5.59 | 2540.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 4.71 | 4.71 | 19300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 83.0 | nM | 7.08 | Inhibitory activity against human Carbonic anhydrase IX (hCA IX) | 16168653 |
| Carbonic anhydrase 12 | Ki | = | 85.0 | nM | 7.07 | Inhibitory activity against human Carbonic anhydrase XII (hCA XII) | 16168653 |
| Unchecked | Ki | = | 206.0 | nM | 6.69 | Inhibition of murine mitochondrial isozyme Carbonic anhydrase V at 20 degrees C | 14971907 |
| Carbonic anhydrase 2 | Ki | = | 227.0 | nM | 6.64 | Inhibition of human cytosolic isozyme Carbonic anhydrase II at 20 degree C | 14971907 |
| Carbonic anhydrase 2 | Ki | = | 227.0 | nM | 6.64 | Inhibitory activity against human Carbonic anhydrase II (hCA II) | 16168653 |
| Carbonic anhydrase 4 | Ki | = | 2540.0 | nM | 5.59 | Inhibition of bovine membrane bound isozyme carbonic anhydrase IV isolated from ... | 14971907 |
| Carbonic anhydrase 1 | Ki | = | 19300.0 | nM | 4.71 | Inhibition of cloned human cytosolic isozyme Carbonic anhydrase I | 14971907 |
| Carbonic anhydrase 1 | Ki | = | 19300.0 | nM | 4.71 | Inhibitory activity against human Carbonic anhydrase I (hCA I) | 16168653 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14971907 | 10.1021/jm031057+ | Unchecked | 2 |
| 14971907 | 10.1021/jm031057+ | Carbonic anhydrase 1 | 1 |
| 14971907 | 10.1021/jm031057+ | Carbonic anhydrase 2 | 1 |
| 14971907 | 10.1021/jm031057+ | Carbonic anhydrase 4 | 1 |
| 16168653 | 10.1016/j.bmcl.2005.08.048 | Carbonic anhydrase 1 | 1 |
| 16168653 | 10.1016/j.bmcl.2005.08.048 | Carbonic anhydrase 2 | 1 |
| 16168653 | 10.1016/j.bmcl.2005.08.048 | Carbonic anhydrase 9 | 1 |
| 16168653 | 10.1016/j.bmcl.2005.08.048 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine