Compound Detail
CHEMBL386542
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Basic Information
| ChEMBL ID | CHEMBL386542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KRDXLVUMSYUYOP-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
238.3
MW (Da)
-0.30
ALogP
3
HBA
2
HBD
89.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 9.0 | 9.0 | 1.0 | 1 |
| Carbonic anhydrase 14 CHEMBL3510 | Ki | 7.95 | 7.95 | 11.3 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.33 | 7.33 | 47.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.95 | 6.95 | 113.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.21 | 5.21 | 6100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 1.0 | nM | 9.0 | Inhibition of human recombinant CA12 by CO2 hydration assay | 17157501 |
| Carbonic anhydrase 14 | Ki | = | 11.3 | nM | 7.95 | Inhibition of human recombinant CA14 by CO2 hydration assay | 17157501 |
| Carbonic anhydrase 2 | Ki | = | 47.0 | nM | 7.33 | Inhibition of human cloned CA2 by CO2 hydration method | 17064072 |
| Carbonic anhydrase 9 | Ki | = | 113.0 | nM | 6.95 | Inhibition of human cloned CA9 catalytic domain by CO2 hydration method | 17064072 |
| Carbonic anhydrase 1 | Ki | = | 6100.0 | nM | 5.21 | Inhibition of human cloned CA1 by CO2 hydration method | 17064072 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17157501 | 10.1016/j.bmcl.2006.11.046 | Unchecked | 4 |
| 17064072 | 10.1021/jm060967z | Carbonic anhydrase 1 | 1 |
| 17064072 | 10.1021/jm060967z | Carbonic anhydrase 2 | 1 |
| 17064072 | 10.1021/jm060967z | Carbonic anhydrase 9 | 1 |
| 17064072 | 10.1021/jm060967z | Unchecked | 1 |
| 17064072 | 10.1021/jm060967z | Carbonic anhydrases; II & IX | 1 |
| 17157501 | 10.1016/j.bmcl.2006.11.046 | Carbonic anhydrase 12 | 1 |
| 17157501 | 10.1016/j.bmcl.2006.11.046 | Carbonic anhydrase 14 | 1 |
| 17258454 | 10.1016/j.bmcl.2006.11.079 | Mycolicibacterium smegmatis | 1 |
| 17258454 | 10.1016/j.bmcl.2006.11.079 | Candida albicans | 1 |
| 17258454 | 10.1016/j.bmcl.2006.11.079 | Escherichia coli | 1 |
| 17258454 | 10.1016/j.bmcl.2006.11.079 | Staphylococcus aureus | 1 |
| 17258454 | 10.1016/j.bmcl.2006.11.079 | Vibrio harveyi | 1 |
Data from ChEMBL 36 via Core Engine