Compound Detail
CHEMBL221802
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C[C@]12CC[C@@H]3c4ccc(OS(N)(=O)=O)cc4CC[C@H]3[C@@H]1CC[C@@H]2OS(N)(=O)=O
Basic Information
| ChEMBL ID | CHEMBL221802 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZVSCPWTWOPVEDW-ZBRFXRBCSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
430.6
MW (Da)
1.71
ALogP
6
HBA
2
HBD
138.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.3
IC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Carbonic anhydrase 2 CHEMBL205 | Ki | 8.3 | 8.3 | 5.0 | 2 |
| Carbonic anhydrase 1 CHEMBL261 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| Steryl-sulfatase CHEMBL3559 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 7.24 | 7.24 | 58.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Carbonic anhydrase 2 | Ki | = | 5.0 | nM | 8.3 | Inhibition of human carbonic anhydrase II | 12747791 |
| Carbonic anhydrase 2 | Ki | = | 5.0 | nM | 8.3 | Inhibitory activity against cytosolic human carbonic anhydrase II | 15664816 |
| Carbonic anhydrase 1 | Ki | = | 6.0 | nM | 8.22 | Inhibition of human recombinant carbonic anhydrase I | 12747791 |
| Steryl-sulfatase | IC50 | = | 18.0 | nM | 7.75 | Inhibition of STS in placental microsomes by radiometric assay | 17181151 |
| Carbonic anhydrase 9 | Ki | = | 58.0 | nM | 7.24 | Inhibitory concentration against catalytic domain of human cloned carbonic anhyd... | 12747791 |
| Carbonic anhydrase 9 | Ki | = | 58.0 | nM | 7.24 | Inhibitory activity against membrane bound tumor associated human carbonic anhyd... | 15664816 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17181151 | 10.1021/jm060705x | MCF7 | 2 |
| 17181151 | 10.1021/jm060705x | HCT-116 | 1 |
| 30721041 | 10.1021/acs.jmedchem.8b01990 | Carbonic anhydrase 2 | 1 |
| 30721041 | 10.1021/acs.jmedchem.8b01990 | Carbonic anhydrase 9 | 1 |
| 17696419 | 10.1021/jm070405v | MDA-MB-231 | 1 |
| 17696419 | 10.1021/jm070405v | DU-145 | 1 |
| 17181151 | 10.1021/jm060705x | SF-539 | 1 |
| 17181151 | 10.1021/jm060705x | MDA-MB-435 | 1 |
| 17181151 | 10.1021/jm060705x | DU-145 | 1 |
| 17181151 | 10.1021/jm060705x | SN12C | 1 |
| 17181151 | 10.1021/jm060705x | OVCAR-3 | 1 |
| 17181151 | 10.1021/jm060705x | UACC-62 | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 1 | 1 |
| 17181151 | 10.1021/jm060705x | HOP-62 | 1 |
| 17181151 | 10.1021/jm060705x | Steryl-sulfatase | 1 |
| 15664816 | 10.1016/j.bmcl.2004.11.058 | Carbonic anhydrases; II & IX | 1 |
| 15664816 | 10.1016/j.bmcl.2004.11.058 | Carbonic anhydrase 9 | 1 |
| 15664816 | 10.1016/j.bmcl.2004.11.058 | Carbonic anhydrase 2 | 1 |
| 15664816 | 10.1016/j.bmcl.2004.11.058 | Carbonic anhydrase 1 | 1 |
| 12747791 | 10.1021/jm021124k | Carbonic anhydrase 9 | 1 |
Data from ChEMBL 36 via Core Engine