Compound Detail
CHEMBL3125546
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Basic Information
| ChEMBL ID | CHEMBL3125546 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NQZZUHFFKFLZGC-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
291.3
MW (Da)
2.17
ALogP
3
HBA
0
HBD
54.5
PSA (Ų)
0.85
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.04 | 7.04 | 91.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.42 | 6.42 | 380.0 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 5.57 | 5.57 | 2690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 91.0 | nM | 7.04 | Inhibition of human carbonic anhydrase 2 by stopped-flow CO2 hydrase assay | 24560739 |
| Carbonic anhydrase 9 | Ki | = | 380.0 | nM | 6.42 | Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay | 24560739 |
| Carbonic anhydrase 12 | Ki | = | 2690.0 | nM | 5.57 | Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay | 24560739 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24560739 | 10.1016/j.bmc.2014.01.056 | Carbonic anhydrase 12 | 1 |
| 24560739 | 10.1016/j.bmc.2014.01.056 | Carbonic anhydrase 9 | 1 |
| 24560739 | 10.1016/j.bmc.2014.01.056 | Carbonic anhydrase 2 | 1 |
| 24560739 | 10.1016/j.bmc.2014.01.056 | Carbonic anhydrase 1 | 1 |
Data from ChEMBL 36 via Core Engine