Compound Detail
CHEMBL3331341
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Basic Information
| ChEMBL ID | CHEMBL3331341 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBQXIBXQMPJZBW-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
355.2
MW (Da)
4.20
ALogP
4
HBA
0
HBD
48.0
PSA (Ų)
0.48
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.15 | 8.15 | 7.1 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.07 | 8.07 | 8.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 7.1 | nM | 8.15 | Inhibition of human CA12 after 15 mins by stopped-flow CO2 hydration assay | 29407972 |
| Carbonic anhydrase 9 | Ki | = | 8.5 | nM | 8.07 | Inhibition of human CA9 after 15 mins by stopped-flow CO2 hydration assay | 29407972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25219899 | 10.1016/j.bmcl.2014.08.050 | Prostaglandin G/H synthase 1 | 2 |
| 25219899 | 10.1016/j.bmcl.2014.08.050 | Prostaglandin G/H synthase 2 | 2 |
| 25219899 | 10.1016/j.bmcl.2014.08.050 | Unchecked | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 12 | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 9 | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 2 | 1 |
| 29407972 | 10.1016/j.ejmech.2018.01.033 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine