Compound Detail
CHEMBL4068082
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)O[C@@H]1C=CC(=O)[C@]2(C)[C@H]3CC[C@]4(C)[C@](O)([C@@](C)(O)[C@H]5CC(C)=C(C)C(=O)O5)CC[C@@]4(O)[C@@H]3C[C@H]3O[C@]132
Basic Information
| ChEMBL ID | CHEMBL4068082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | URNZSORSGQSIEL-DAOWUDFHSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
544.6
MW (Da)
2.30
ALogP
9
HBA
3
HBD
142.9
PSA (Ų)
0.36
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| ACHN CHEMBL614519 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| ACHN | IC50 | = | 90.0 | nM | 7.05 | 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 | 2 |
| 28257574 | 10.1021/acs.jmedchem.7b00069 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine