Compound Detail
CHEMBL3108945
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
CNC(=O)O[C@@H](C)/C=C\C(=O)N[C@H]1CO[C@@H](C/C=C(C)/C=C/[C@@H]2C[C@]3(CO3)CC(C)(C)O2)OC1
Basic Information
| ChEMBL ID | CHEMBL3108945 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKIFWBJHXYDKCY-SZSNWZDOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
478.6
MW (Da)
2.76
ALogP
7
HBA
2
HBD
107.7
PSA (Ų)
0.31
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.05 | 6.05 | 900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 900.0 | nM | 6.05 | Cytotoxicity against human JeKo1 cells after 72 hrs by CellTiter-Glo assay | 24325474 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24325474 | 10.1021/jm401370h | PC-3 | 1 |
| 24325474 | 10.1021/jm401370h | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine