Compound Detail
CHEMBL425287
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CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](OS(N)(=O)=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL425287 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LDOGEZTUWBORPG-SSGANFLRSA-N |
6
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
458.6
MW (Da)
2.28
ALogP
6
HBA
2
HBD
138.8
PSA (Ų)
0.69
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.16
Ki 3 meas. best 6.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 7.16 | 7.16 | 70.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | Ki | 6.63 | 6.125 | 232.0 | 2 |
| Carbonic anhydrase 9 CHEMBL3594 | Ki | 6.6 | 6.6 | 250.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Steryl-sulfatase CHEMBL3559 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 70.0 | nM | 7.16 | Antiproliferative activity against human MCF7 cells | 31255926 |
| MDA-MB-231 | IC50 | = | 80.0 | nM | 7.1 | Antiproliferative activity against human MDA-MB-231 cells | 31255926 |
| Carbonic anhydrase 2 | Ki | = | 232.0 | nM | 6.63 | Inhibition of carbonic anhydrase 2 (unknown origin) | 25992880 |
| Carbonic anhydrase 9 | Ki | = | 250.0 | nM | 6.6 | Inhibition of carbonic anhydrase 9 (unknown origin) expressed in Escherichia col... | 30721041 |
| Carbonic anhydrase 2 | IC50 | = | 290.0 | nM | 6.54 | Compound was tested for inhibition of human carbonic anhydrase (hCA II) | 12617909 |
| Steryl-sulfatase | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of STS in placental microsomes by radiometric assay | 17181151 |
| Unchecked | IC50 | = | 1300.0 | nM | 5.89 | Inhibition of bovine brain tubulin assembly assessed as decrease in turbidity af... | 20225862 |
| Carbonic anhydrase 2 | Ki | = | 2420.0 | nM | 5.62 | Inhibition of carbonic anhydrase 2 (unknown origin) by stopped-flow CO2 hydratio... | 30721041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17696419 | 10.1021/jm070405v | DU-145 | 4 |
| 17696419 | 10.1021/jm070405v | MDA-MB-231 | 4 |
| 20225862 | 10.1021/jm9018806 | Unchecked | 2 |
| 17181151 | 10.1021/jm060705x | MCF7 | 2 |
| 17181151 | 10.1021/jm060705x | MDA-MB-435 | 2 |
| 17181151 | 10.1021/jm060705x | SF-539 | 1 |
| 30721041 | 10.1021/acs.jmedchem.8b01990 | Unchecked | 1 |
| 20225862 | 10.1021/jm9018806 | UACC-62 | 1 |
| 20225862 | 10.1021/jm9018806 | SF-539 | 1 |
| 20225862 | 10.1021/jm9018806 | HCT-116 | 1 |
| 20225862 | 10.1021/jm9018806 | HOP-62 | 1 |
| 20225862 | 10.1021/jm9018806 | MDA-MB-231 | 1 |
| 20225862 | 10.1021/jm9018806 | DU-145 | 1 |
| 12617909 | 10.1016/s0960-894x(03)00009-x | Carbonic anhydrase 2 | 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 |
| 17181151 | 10.1021/jm060705x | HCT-116 | 1 |
| 17181151 | 10.1021/jm060705x | HOP-62 | 1 |
Data from ChEMBL 36 via Core Engine