Compound Detail
CHEMBL372231
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COc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL372231 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTQHAWWINOTNQQ-QPWUGHHJSA-N |
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
2.70
ALogP
5
HBA
1
HBD
95.7
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 7.52 | 7.45 | 30.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.0 | 6.24 | 100.0 | 2 |
| A2780cisR CHEMBL614023 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Carbonic anhydrase 2 CHEMBL205 | IC50 | 6.42 | 6.42 | 376.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of STS activity in human placental microsome | 25992880 |
| Steryl-sulfatase | IC50 | = | 42.0 | nM | 7.38 | Inhibitory concentration against steroid sulfatase in placental microsomes | 16078843 |
| LNCaP | IC50 | = | 100.0 | nM | 7.0 | Growth inhibition of human LNCAP cells (androgen receptor positive) | 25992880 |
| NON-PROTEIN TARGET | IC50 | = | 100.0 | nM | 7.0 | Growth inhibition of human androgen receptor negative PC3 cells | 25992880 |
| A2780cisR | IC50 | = | 100.0 | nM | 7.0 | Growth inhibition of human A2780cisR cells | 25992880 |
| Unchecked | IC50 | = | 100.0 | nM | 7.0 | Growth inhibition of human A2780/ADR | 25992880 |
| Carbonic anhydrase 2 | IC50 | = | 376.0 | nM | 6.42 | Inhibition of human carbonic anhydrase 2 | 18260615 |
| Unchecked | IC50 | = | 3300.0 | nM | 5.48 | Inhibition of bovine brain tubulin assembly assessed as decrease in turbidity af... | 20225862 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31255926 | 10.1016/j.ejmech.2019.06.052 | Unchecked | 2 |
| 25992880 | 10.1021/acs.jmedchem.5b00386 | MCF7 | 2 |
| 20225862 | 10.1021/jm9018806 | Unchecked | 2 |
| 16078843 | 10.1021/jm050066a | DU-145 | 1 |
| 25992880 | 10.1021/acs.jmedchem.5b00386 | A2780cisR | 1 |
| 25992880 | 10.1021/acs.jmedchem.5b00386 | NON-PROTEIN TARGET | 1 |
| 25992880 | 10.1021/acs.jmedchem.5b00386 | LNCaP | 1 |
| 25992880 | 10.1021/acs.jmedchem.5b00386 | Steryl-sulfatase | 1 |
| 20225862 | 10.1021/jm9018806 | MDA-MB-231 | 1 |
| 20225862 | 10.1021/jm9018806 | DU-145 | 1 |
| 18260615 | 10.1021/jm701319c | Carbonic anhydrase 2 | 1 |
| 16078843 | 10.1021/jm050066a | Unchecked | 1 |
| 16078843 | 10.1021/jm050066a | SN12C | 1 |
| 16078843 | 10.1021/jm050066a | OVCAR-3 | 1 |
| 16078843 | 10.1021/jm050066a | UACC-62 | 1 |
| 16078843 | 10.1021/jm050066a | SF-539 | 1 |
| 16078843 | 10.1021/jm050066a | HCT-116 | 1 |
| 16078843 | 10.1021/jm050066a | NON-PROTEIN TARGET | 1 |
| 16078843 | 10.1021/jm050066a | MCF7 | 1 |
| 16078843 | 10.1021/jm050066a | Steryl-sulfatase | 1 |
Data from ChEMBL 36 via Core Engine