Compound Detail
CHEMBL4164428
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C/C=C/C(=O)OC[C@@H](C)[C@H]1CC[C@H]2C3=CC[C@H]4C[C@@H](OC(C)=O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4164428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AORSDVNDRQVZPM-XXGPBDHDSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
442.6
MW (Da)
6.25
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.29
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Delta(24)-sterol reductase CHEMBL2331059 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Delta(24)-sterol reductase | IC50 | = | 6.3 | nM | 8.2 | Inhibition of DHCR24-mediated cholesterol biosynthesis in human HL60 cells asses... | 28964935 |
| HL-60 | IC50 | = | 10000.0 | nM | 5.0 | Cytotoxicity in human HL60 cells by MTT assay | 28964935 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28964935 | 10.1016/j.ejmech.2017.08.011 | HL-60 | 3 |
| 28964935 | 10.1016/j.ejmech.2017.08.011 | Delta(24)-sterol reductase | 2 |
Data from ChEMBL 36 via Core Engine