Compound Detail
CHEMBL3586218
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Basic Information
| ChEMBL ID | CHEMBL3586218 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PYWDXTQXHIKFEL-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
374.5
MW (Da)
4.06
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.76
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.21 | 7.21 | 61.3 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 6.98 | 6.98 | 105.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 61.3 | nM | 7.21 | Inhibition of human carbonic anhydrase 9 by stopped-flow CO2 hydrase assay | 26007302 |
| Carbonic anhydrase 12 | Ki | = | 105.0 | nM | 6.98 | Inhibition of human carbonic anhydrase 12 by stopped-flow CO2 hydrase assay | 26007302 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26007302 | 10.1016/j.bmc.2015.05.013 | Carbonic anhydrase 1 | 1 |
| 26007302 | 10.1016/j.bmc.2015.05.013 | Carbonic anhydrase 2 | 1 |
| 26007302 | 10.1016/j.bmc.2015.05.013 | Carbonic anhydrase 9 | 1 |
| 26007302 | 10.1016/j.bmc.2015.05.013 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine