Compound Detail
CHEMBL2418972
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CCN(CC)C(=O)CC[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 | CHEMBL2418972 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHXLQEAPQSOPCF-JDTILAPWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
429.7
MW (Da)
6.21
ALogP
2
HBA
1
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 2 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta CHEMBL4105785 | EC50 | 6.46 | 6.46 | 344.0 | 1 |
| NPC1-like intracellular cholesterol transporter 1 CHEMBL2027 | EC50 | 5.77 | 5.77 | 1700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Oxysterols receptor LXR-beta | EC50 | = | 344.0 | nM | 6.46 | Transactivation of rat LXRbeta expressed in HEK293FT cells measured after 14 to ... | 30952591 |
| NPC1-like intracellular cholesterol transporter 1 | EC50 | = | 1700.0 | nM | 5.77 | Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) express... | 24928400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30952591 | 10.1016/j.bmcl.2019.03.051 | Oxysterols receptor LXR-beta | 4 |
| 30952591 | 10.1016/j.bmcl.2019.03.051 | Oxysterols receptor LXR-alpha | 2 |
| 23830695 | 10.1016/j.bmc.2013.06.022 | HEK293 | 1 |
| 24928400 | 10.1016/j.bmcl.2014.05.064 | NPC1-like intracellular cholesterol transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine