Compound Detail
CHEMBL461888
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COc1cc(/C=C/c2ccc(NC(=O)[C@@H](NP(=O)(OC(C)C)OC(C)C)C(C)C)cc2)cc(OC)c1
Basic Information
| ChEMBL ID | CHEMBL461888 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XNAAJBUKRIUGOR-OGJPMFGRSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
6.39
ALogP
6
HBA
2
HBD
95.1
PSA (Ų)
0.23
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.11 | 4.11 | 77390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 77390.0 | nM | 4.11 | Antiproliferative activity against human CNE2 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