Compound Detail
CHEMBL362734
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CSc1cc2c(cc1OS(N)(=O)=O)CC[C@@H]1[C@@H]2CC[C@]2(C)C(=O)CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL362734 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UAFZHFZPOUPSTQ-QPWUGHHJSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
395.6
MW (Da)
3.42
ALogP
5
HBA
1
HBD
86.5
PSA (Ų)
0.79
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 7.36 | 7.14 | 44.0 | 2 |
| MCF7 CHEMBL387 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 44.0 | nM | 7.36 | Inhibition of human placental microsomal estrone sulfatase using [3H]E1S as subs... | 26974384 |
| Steryl-sulfatase | IC50 | = | 120.0 | nM | 6.92 | Inhibitory concentration against steroid sulfatase in placental microsomes | 16078843 |
| MCF7 | IC50 | = | 400.0 | nM | 6.4 | Anti-proliferative activity against MCF-7 human breast cancer cells was determin... | 15149660 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15149660 | 10.1016/j.bmcl.2004.04.027 | MCF7 | 1 |
| 15149660 | 10.1016/j.bmcl.2004.04.027 | Steryl-sulfatase | 1 |
| 16078843 | 10.1021/jm050066a | Unchecked | 1 |
| 16078843 | 10.1021/jm050066a | MDA-MB-435 | 1 |
| 16078843 | 10.1021/jm050066a | Steryl-sulfatase | 1 |
| 16078843 | 10.1021/jm050066a | MCF7 | 1 |
| 16078843 | 10.1021/jm050066a | NON-PROTEIN TARGET | 1 |
| 16078843 | 10.1021/jm050066a | HCT-116 | 1 |
| 16078843 | 10.1021/jm050066a | SF-539 | 1 |
| 16078843 | 10.1021/jm050066a | UACC-62 | 1 |
| 16078843 | 10.1021/jm050066a | OVCAR-3 | 1 |
| 16078843 | 10.1021/jm050066a | SN12C | 1 |
| 16078843 | 10.1021/jm050066a | DU-145 | 1 |
| 26974384 | 10.1016/j.ejmech.2016.02.054 | Steryl-sulfatase | 1 |
Data from ChEMBL 36 via Core Engine