Compound Detail
CHEMBL4064347
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CC1=C(C)C(=O)O[C@@H]([C@](C)(O)[C@]2(O)CC[C@@]3(O)[C@@H]4C[C@H]5O[C@]56[C@@H](O)[C@@H](N=[N+]=[N-])CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
Basic Information
| ChEMBL ID | CHEMBL4064347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ADRWFHAAMMRSTP-WQYKXGBASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
545.6
MW (Da)
2.24
ALogP
9
HBA
4
HBD
185.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ACHN CHEMBL614519 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ACHN | IC50 | = | 1800.0 | nM | 5.75 | 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