Compound Detail
CHEMBL4093863
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CC(=O)OC[C@]12CC[C@H]3[C@@H](C[C@@H]4O[C@@]45CC=CC(=O)[C@]35C)[C@]1(O)[C@@H](O)C[C@@]2(O)[C@@](C)(O)[C@H]1CC(C)=C(C)C(=O)O1
Basic Information
| ChEMBL ID | CHEMBL4093863 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KLASPKVFMBJPDV-XLFJUHFPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
560.6
MW (Da)
1.27
ALogP
10
HBA
4
HBD
163.1
PSA (Ų)
0.29
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ACHN CHEMBL614519 | IC50 | 5.78 | 5.78 | 1650.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ACHN | IC50 | = | 1650.0 | nM | 5.78 | Sensitization of TRAIL-induced apoptosis in human ACHN cells assessed as reducti... | 28257574 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28257574 | 10.1021/acs.jmedchem.7b00069 | ACHN | 1 |
Data from ChEMBL 36 via Core Engine