Compound Detail
CHEMBL353882
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C[C@@H](CO)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL353882 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYHRJWMENCALJY-YSQMORBQSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
402.7
MW (Da)
6.36
ALogP
2
HBA
2
HBD
40.5
PSA (Ų)
0.51
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.6
Ki 1 meas. best 7.17
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterol-binding protein 1 CHEMBL4523203 | Ki | 7.17 | 7.17 | 68.0 | 1 |
| Oxysterols receptor LXR-alpha CHEMBL2808 | EC50 | 6.6 | 6.6 | 250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterol-binding protein 1 | Ki | = | 68.0 | nM | 7.17 | Displacement of [3H]-25-OHC from human OSBP overexpressed in HEK293T cell lysate... | 36916802 |
| Oxysterols receptor LXR-alpha | EC50 | = | 250.0 | nM | 6.6 | Concentration required for half maximal activity was calculated in human nuclear... | 11300870 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL5303304 | Fibroblast | 9 |
| - | 10.6019/CHEMBL5303304 | HEK-293T | 3 |
| - | 10.6019/CHEMBL5303304 | U2OS | 3 |
| 11300870 | 10.1021/jm0004749 | Oxysterols receptor LXR-alpha | 2 |
| - | 10.6019/CHEMBL5308504 | Mitogen-activated protein kinase 1 | 1 |
| 36916802 | 10.1021/acs.jmedchem.2c01025 | Oxysterol-binding protein 2 | 1 |
| 36916802 | 10.1021/acs.jmedchem.2c01025 | Oxysterol-binding protein 1 | 1 |
| - | 10.6019/CHEMBL5308504 | Bromodomain-containing protein 4 | 1 |
| - | 10.6019/CHEMBL5308504 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5308504 | Peregrin | 1 |
| - | 10.6019/CHEMBL5308504 | Fibroblast growth factor receptor 3 | 1 |
| - | 10.6019/CHEMBL5308504 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5308504 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5308504 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5308504 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5308504 | Casein kinase I isoform delta | 1 |
| 24084159 | 10.1016/j.bmcl.2013.09.013 | Mycobacterium tuberculosis | 1 |
| 24084159 | 10.1016/j.bmcl.2013.09.013 | Vero | 1 |
Data from ChEMBL 36 via Core Engine