Compound Detail
CHEMBL5413467
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NS(=O)(=O)Oc1ccc2c(C(=O)c3ccc(OCCN4CCCCC4)cc3)c(-c3ccc(O)cc3)sc2c1
Basic Information
| ChEMBL ID | CHEMBL5413467 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CVTNCEDRLOXCLH-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
552.7
MW (Da)
4.95
ALogP
8
HBA
2
HBD
119.2
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.28
Ki 1 meas. best 8.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Estrogen receptor CHEMBL206 | Ki | 8.82 | 8.82 | 1.5 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| Steryl-sulfatase CHEMBL3559 | IC50 | 6.48 | 6.08 | 332.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Estrogen receptor | Ki | = | 1.5 | nM | 8.82 | Displacement of [3H]estradiol from human ER-alpha expressed in Sf21 cells incuba... | 38401456 |
| Estrogen receptor | IC50 | = | 5.2 | nM | 8.28 | Displacement of [3H]estradiol from human ER-alpha expressed in Sf21 cells incuba... | 38401456 |
| Steryl-sulfatase | IC50 | = | 332.0 | nM | 6.48 | Inhibition of STS in human JEG-3 cells assessed as inhibition of estrone E1 form... | 38401456 |
| Steryl-sulfatase | IC50 | = | 2081.0 | nM | 5.68 | Inhibition of STS in human JEG-3 cell lysates assessed as inhibition of estrone ... | 38401456 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38401456 | 10.1016/j.bmc.2024.117645 | Estrogen receptor | 4 |
| 38401456 | 10.1016/j.bmc.2024.117645 | Steryl-sulfatase | 2 |
| 38401456 | 10.1016/j.bmc.2024.117645 | T47D | 2 |
| 38401456 | 10.1016/j.bmc.2024.117645 | No relevant target | 2 |
Data from ChEMBL 36 via Core Engine