Compound Detail
CHEMBL468522
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CC1(C(=O)O)COc2ccc(CCN(CCCCC3CCCCC3)C(=O)Nc3ccc(SC(F)(F)F)cc3)cc2O1
Basic Information
| ChEMBL ID | CHEMBL468522 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VSQGNRJKUUSSJA-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
594.7
MW (Da)
7.74
ALogP
5
HBA
2
HBD
88.1
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NPC1-like intracellular cholesterol transporter 1 CHEMBL2027 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NPC1-like intracellular cholesterol transporter 1 | IC50 | = | 4600.0 | nM | 5.34 | Displacement of [35S](2S,3S,4S,5R,6S)-6-(4-((2S,3R)-3-((S)-3-(4-fluorophenyl)-3-... | 19410454 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19410454 | 10.1016/j.bmcl.2009.04.031 | NPC1-like intracellular cholesterol transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine