Compound Detail
CHEMBL3311374
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@@H](O)C=C4C[C@@H](OCC(=O)N5CCOCC5)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL3311374 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHJNIFPTUPTBCA-NISAUSBYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
529.8
MW (Da)
6.24
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.38
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NPC1-like intracellular cholesterol transporter 1 CHEMBL2027 | EC50 | 6.44 | 6.44 | 360.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NPC1-like intracellular cholesterol transporter 1 | EC50 | = | 360.0 | nM | 6.44 | Binding affinity to FLAG/tGFP-tagged NPC1 I1061T mutant (unknown origin) express... | 24928400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24928400 | 10.1016/j.bmcl.2014.05.064 | NPC1-like intracellular cholesterol transporter 1 | 1 |
Data from ChEMBL 36 via Core Engine