Compound Detail
CHEMBL5597319
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CCOc1ccc(N(C)S(=O)(=O)c2cc(Cl)sc2C(=O)Nc2cccc(C(=O)OCCOC)c2)cc1OCC
Basic Information
| ChEMBL ID | CHEMBL5597319 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJTBDBRSIYMGRK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
597.1
MW (Da)
5.08
ALogP
9
HBA
1
HBD
120.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.66 | 5.66 | 2200.0 | 1 |
| Sterol regulatory element-binding protein 1 CHEMBL4630818 | EC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Oxysterols receptor LXR-beta CHEMBL4093 | EC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 2200.0 | nM | 5.66 | Agonist activity at LXR (unknown origin) stably transfected in human CCF-STTG1 c... | 39191400 |
| Sterol regulatory element-binding protein 1 | EC50 | = | 3000.0 | nM | 5.52 | Agonist activity at SREBP1c (unknown origin) stably transfected in human HepG2 c... | 39191400 |
| Oxysterols receptor LXR-beta | EC50 | = | 15000.0 | nM | 4.82 | 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