Compound Detail
CHEMBL3108951
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(/C=C/[C@@H]1C[C@]2(CO2)CC(C)(C)O1)=C\C[C@H]1OC[C@@H](NC(=O)/C=C\[C@H](C)OC(=O)C(C)(C)C)CO1
Basic Information
| ChEMBL ID | CHEMBL3108951 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GPKKDOHNMUZCJO-ITFYNRAJSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
505.6
MW (Da)
4.00
ALogP
7
HBA
1
HBD
95.6
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 340.0 | nM | 6.47 | Cytotoxicity against human JeKo1 cells after 72 hrs by CellTiter-Glo assay | 24325474 |
| PC-3 | IC50 | = | 1200.0 | nM | 5.92 | Cytotoxicity against human PC3 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