Compound Detail
CHEMBL3759567
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Basic Information
| ChEMBL ID | CHEMBL3759567 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYFURZQJXAYOBF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
326.3
MW (Da)
0.78
ALogP
7
HBA
0
HBD
123.9
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.41 | 8.41 | 3.9 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.76 | 5.76 | 1749.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 5.69 | 5.69 | 2047.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 5.61 | 5.61 | 2482.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 3.9 | nM | 8.41 | Inhibition of human recombinant carbonic anhydrase 12 preincubated for 15 mins b... | 26810710 |
| Carbonic anhydrase 2 | Ki | = | 1749.0 | nM | 5.76 | Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... | 26810710 |
| Carbonic anhydrase 1 | Ki | = | 2047.0 | nM | 5.69 | Inhibition of human recombinant carbonic anhydrase 1 preincubated for 15 mins by... | 26810710 |
| Carbonic anhydrase 9 | Ki | = | 2482.0 | nM | 5.61 | Inhibition of human recombinant carbonic anhydrase 9 preincubated for 15 mins by... | 26810710 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26810710 | 10.1016/j.bmc.2016.01.038 | Carbonic anhydrase 1 | 1 |
| 26810710 | 10.1016/j.bmc.2016.01.038 | Carbonic anhydrase 2 | 1 |
| 26810710 | 10.1016/j.bmc.2016.01.038 | Carbonic anhydrase 9 | 1 |
| 26810710 | 10.1016/j.bmc.2016.01.038 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine