Compound Detail
CHEMBL3311372
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3C[C@@H](O)[C@@]4(O)C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3311372 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZCVIBQLRHCRSAC-VPEWLHCBSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
547.8
MW (Da)
5.44
ALogP
5
HBA
2
HBD
79.2
PSA (Ų)
0.42
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NPC intracellular cholesterol transporter 1 CHEMBL1293277 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| NPC1-like intracellular cholesterol transporter 1 CHEMBL2027 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NPC1-like intracellular cholesterol transporter 1 | EC50 | = | 150.0 | nM | 6.82 | Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) express... | 24928400 |
| NPC intracellular cholesterol transporter 1 | EC50 | = | 150.0 | nM | 6.82 | Chaperone activity at FLAG/GFP-tagged NPC1 I1061T mutant (unknown origin) expres... | 28465104 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28465104 | 10.1016/j.bmcl.2017.04.062 | NPC intracellular cholesterol transporter 1 | 2 |
| 24928400 | 10.1016/j.bmcl.2014.05.064 | NPC1-like intracellular cholesterol transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine