Compound Detail
CHEMBL5436409
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NS(=O)(=O)Oc1ccc(-c2sc3cc(OS(N)(=O)=O)ccc3c2C(=O)c2ccc(OCCN3CCCCC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL5436409 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMIIEGLGCRYZHZ-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
631.8
MW (Da)
3.83
ALogP
10
HBA
2
HBD
168.3
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.91
Ki 1 meas. best 7.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Steryl-sulfatase CHEMBL3559 | IC50 | 7.91 | 7.46 | 12.2 | 2 |
| Estrogen receptor CHEMBL206 | Ki | 7.89 | 7.89 | 13.0 | 1 |
| Estrogen receptor CHEMBL206 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Steryl-sulfatase | IC50 | = | 12.2 | nM | 7.91 | Inhibition of STS in human JEG-3 cells assessed as inhibition of estrone E1 form... | 38401456 |
| Estrogen receptor | Ki | = | 13.0 | nM | 7.89 | Displacement of [3H]estradiol from human ER-alpha expressed in Sf21 cells incuba... | 38401456 |
| Estrogen receptor | IC50 | = | 45.0 | nM | 7.35 | Displacement of [3H]estradiol from human ER-alpha expressed in Sf21 cells incuba... | 38401456 |
| Steryl-sulfatase | IC50 | = | 96.6 | nM | 7.01 | 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 | ADMET | 8 |
| 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 |
| 38401456 | 10.1016/j.bmc.2024.117645 | CCRF-CEM | 1 |
| 38401456 | 10.1016/j.bmc.2024.117645 | HOP-62 | 1 |
| 38401456 | 10.1016/j.bmc.2024.117645 | HCT-116 | 1 |
| 38401456 | 10.1016/j.bmc.2024.117645 | SF-539 | 1 |
| 38401456 | 10.1016/j.bmc.2024.117645 | UACC-62 | 1 |
| 38401456 | 10.1016/j.bmc.2024.117645 | OVCAR-4 | 1 |
| 38401456 | 10.1016/j.bmc.2024.117645 | SN12C | 1 |
| 38401456 | 10.1016/j.bmc.2024.117645 | DU-145 | 1 |
| 38401456 | 10.1016/j.bmc.2024.117645 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine