Compound Detail
CHEMBL457211
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CC(C)OP(=O)(N[C@H](C(=O)Nc1ccc(/C=C/c2ccccc2)cc1)C(C)C)OC(C)C
Basic Information
| ChEMBL ID | CHEMBL457211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OVQYCMKQGXYVQR-BYUVYSIJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
458.5
MW (Da)
6.37
ALogP
4
HBA
2
HBD
76.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.31 | 4.31 | 49280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 49280.0 | nM | 4.31 | Antiproliferative activity against human CNE1 cells after 72 hrs by MTT assay | 18952444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18952444 | 10.1016/j.bmc.2008.10.022 | NON-PROTEIN TARGET | 2 |
Data from ChEMBL 36 via Core Engine