Compound Detail
CHEMBL3233389
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Basic Information
| ChEMBL ID | CHEMBL3233389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARHKFMAWHLNWAS-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
340.4
MW (Da)
1.67
ALogP
6
HBA
1
HBD
94.0
PSA (Ų)
0.77
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.24
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 7.24 | 7.24 | 57.3 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.05 | 7.05 | 89.7 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 5.09 | 5.09 | 8106.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 12 | Ki | = | 57.3 | nM | 7.24 | Inhibition of human recombinant carbonic anhydrase 12 expressed in Escherichia c... | 24689792 |
| Carbonic anhydrase 9 | Ki | = | 89.7 | nM | 7.05 | Inhibition of human recombinant carbonic anhydrase 9 expressed in Escherichia co... | 24689792 |
| Carbonic anhydrase 2 | Ki | = | 8106.0 | nM | 5.09 | Inhibition of human recombinant carbonic anhydrase 2 expressed in Escherichia co... | 24689792 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24689792 | 10.1021/jm500255y | Unchecked | 4 |
| 24689792 | 10.1021/jm500255y | Carbonic anhydrase 1 | 1 |
| 24689792 | 10.1021/jm500255y | Carbonic anhydrase 2 | 1 |
| 24689792 | 10.1021/jm500255y | Carbonic anhydrase 9 | 1 |
| 24689792 | 10.1021/jm500255y | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine