Compound Detail
CHEMBL407952
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CCc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](CC#N)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL407952 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MKACEWYAIJULOG-GNYGEYGVSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
402.6
MW (Da)
4.22
ALogP
4
HBA
1
HBD
93.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 1400.0 | nM | 5.85 | Inhibition of steroid sulfatase-mediated conversion of [3H]E1S to E1 | 18260615 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18260615 | 10.1021/jm701319c | Unchecked | 1 |
| 18260615 | 10.1021/jm701319c | DU-145 | 1 |
| 18260615 | 10.1021/jm701319c | MCF7 | 1 |
| 18260615 | 10.1021/jm701319c | MDA-MB-231 | 1 |
| 18260615 | 10.1021/jm701319c | Steryl-sulfatase | 1 |
| 20225862 | 10.1021/jm9018806 | DU-145 | 1 |
| 20225862 | 10.1021/jm9018806 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine