Compound Detail
CHEMBL5286421
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COc1ccc(C2=NN(C(=O)c3ccc(S(N)(=O)=O)cc3)C(c3ccccc3)C2)c(OC)c1
Basic Information
| ChEMBL ID | CHEMBL5286421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLNFUSMKWRINFJ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
465.5
MW (Da)
3.34
ALogP
6
HBA
1
HBD
111.3
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 8.26 | 8.26 | 5.5 | 1 |
| Carbonic anhydrase 12 CHEMBL3242 | Ki | 8.15 | 8.15 | 7.1 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.5 | 7.5 | 31.7 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.06 | 7.06 | 87.8 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 9 | Ki | = | 5.5 | nM | 8.26 | Inhibition of human CA9 | 32795767 |
| Carbonic anhydrase 12 | Ki | = | 7.1 | nM | 8.15 | Inhibition of human CA12 | 32795767 |
| Carbonic anhydrase 2 | Ki | = | 31.7 | nM | 7.5 | Inhibition of human CA2 | 32795767 |
| Carbonic anhydrase 1 | Ki | = | 87.8 | nM | 7.06 | Inhibition of human CA1 | 32795767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32795767 | 10.1016/j.ejmech.2020.112666 | Carbonic anhydrase 1 | 1 |
| 32795767 | 10.1016/j.ejmech.2020.112666 | Carbonic anhydrase 2 | 1 |
| 32795767 | 10.1016/j.ejmech.2020.112666 | Carbonic anhydrase 9 | 1 |
| 32795767 | 10.1016/j.ejmech.2020.112666 | Carbonic anhydrase 12 | 1 |
Data from ChEMBL 36 via Core Engine