Compound Detail
CHEMBL5598250
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CCOC(=O)c1cc(Br)cc(NC(=O)c2sc(Cl)cc2S(=O)(=O)N(C)c2ccc(OCC)c(OC)c2)c1
Basic Information
| ChEMBL ID | CHEMBL5598250 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OOHHCDTVCLRAAQ-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
632.0
MW (Da)
5.83
ALogP
8
HBA
1
HBD
111.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.25 | 6.25 | 560.0 | 1 |
| Sterol regulatory element-binding protein 1 CHEMBL4630818 | EC50 | 6.11 | 6.11 | 770.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 5.85 | 5.85 | 1400.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 5.82 | 5.82 | 1500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 560.0 | nM | 6.25 | Agonist activity at LXR (unknown origin) stably transfected in human CCF-STTG1 c... | 39191400 |
| Sterol regulatory element-binding protein 1 | EC50 | = | 770.0 | nM | 6.11 | Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 c... | 39191400 |
| Oxysterols receptor LXR-alpha | EC50 | = | 1400.0 | nM | 5.85 | Agonist activity at GST tagged LXRalpha (unknown origin) using SRC1 as coactivat... | 39191400 |
| Oxysterols receptor LXR-beta | EC50 | = | 1500.0 | nM | 5.82 | Agonist activity at GST tagged LXRbeta (unknown origin) using SRC1 as coactivato... | 39191400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39191400 | 10.1021/acs.jmedchem.4c00733 | Unchecked | 2 |
| 39191400 | 10.1021/acs.jmedchem.4c00733 | Sterol regulatory element-binding protein 1 | 2 |
| 39191400 | 10.1021/acs.jmedchem.4c00733 | Oxysterols receptor LXR-alpha | 1 |
| 39191400 | 10.1021/acs.jmedchem.4c00733 | Oxysterols receptor LXR-beta | 1 |
Data from ChEMBL 36 via Core Engine