Compound Detail
CHEMBL1231592
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CC(C)CCC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL1231592 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BHYOQNUELFTYRT-DPAQBDIFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
466.7
MW (Da)
7.22
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.32
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholesterol 24-hydroxylase CHEMBL4523510 | Kd | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholesterol 24-hydroxylase | Kd | = | 50.0 | nM | 7.3 | Binding affinity to full-length recombinant human CYP46A1 by spectral binding st... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23916260 | 10.1016/j.bmcl.2013.07.015 | Influenza A virus | 1 |
Data from ChEMBL 36 via Core Engine