Compound Detail
CHEMBL5289839
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COc1ccc(C2=NN(c3ccc(S(N)(=O)=O)cc3)C(c3ccc(OC)c(OC)c3OC)C2)cc1
Basic Information
| ChEMBL ID | CHEMBL5289839 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RLUJKHVBRBQDOG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
497.6
MW (Da)
3.72
ALogP
8
HBA
1
HBD
112.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.72 | 7.72 | 18.9 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.58 | 7.58 | 26.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 18.9 | nM | 7.72 | Inhibition of human CA2 | 32795767 |
| Carbonic anhydrase 1 | Ki | = | 26.5 | nM | 7.58 | 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 |
Data from ChEMBL 36 via Core Engine