Compound Detail
CHEMBL4456875
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Basic Information
| ChEMBL ID | CHEMBL4456875 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CWESAUYKFZTREA-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
1.47
ALogP
5
HBA
3
HBD
110.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 7.68 | 7.68 | 20.8 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | IC50 | 7.35 | 7.35 | 44.4 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | IC50 | 7.26 | 7.26 | 54.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | IC50 | = | 20.75 | nM | 7.68 | Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia co... | 30746068 |
| Carbonic anhydrase 1 | IC50 | = | 44.38 | nM | 7.35 | Inhibition of human erythrocyte carbonic anhydrase-1 incubated for 15 mins prior... | 30746068 |
| Carbonic anhydrase 9 | IC50 | = | 54.35 | nM | 7.26 | Inhibition of human carbonic anhydrase-9 incubated for 15 mins prior to testing ... | 30746068 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30746068 | 10.1039/C8MD00392K | Unchecked | 2 |
| 30746068 | 10.1039/C8MD00392K | Carbonic anhydrase 2 | 1 |
| 30746068 | 10.1039/C8MD00392K | Carbonic anhydrase 1 | 1 |
| 30746068 | 10.1039/C8MD00392K | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine