Compound Detail
CHEMBL220493
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(N)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL220493 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NALROBPVVYUESB-ZBRFXRBCSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
1
Known Names
Molecular Properties
351.5
MW (Da)
2.84
ALogP
4
HBA
2
HBD
89.6
PSA (Ų)
0.86
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 7.89
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 7.82 | 7.82 | 15.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.5 | 7.5 | 32.0 | 1 |
| Steryl-sulfatase CHEMBL3559 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 13.0 | nM | 7.89 | Inhibition of human carbonic anhydrase II | 12747791 |
| Carbonic anhydrase 1 | Ki | = | 15.0 | nM | 7.82 | Inhibition of human recombinant carbonic anhydrase I | 12747791 |
| Carbonic anhydrase 9 | Ki | = | 32.0 | nM | 7.5 | Inhibitory concentration against catalytic domain of human cloned carbonic anhyd... | 12747791 |
| Steryl-sulfatase | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of STS in placental microsomes by radiometric assay | 17181151 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17181151 | 10.1021/jm060705x | Steryl-sulfatase | 2 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 1 | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 2 | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine