Compound Detail
CHEMBL4292039
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@@]12CO[C@@H]1C[C@H](O)[C@@]1(C)C(=O)[C@H](OC(=O)N(C)C)C3=C(C)[C@@H](OC(=O)[C@H](O)[C@H](C=C(C)C)NC(=O)OC(C)(C)C)C[C@@](O)([C@@H](OC(=O)c4cccc(C)c4)[C@H]21)C3(C)C
Basic Information
| ChEMBL ID | CHEMBL4292039 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RCCDBARATBHVNL-BYOOWSCBSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
871.0
MW (Da)
3.87
ALogP
15
HBA
4
HBD
233.8
PSA (Ų)
0.16
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 9.62 | 9.62 | 0.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 0.24 | nM | 9.62 | Cytotoxicity against CD133 positive human HCT116 cells | 29468872 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29468872 | 10.1021/acs.jnatprod.7b01012 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine