Compound Detail
CHEMBL3402425
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COc1cc(OC)c2c(c1Cl)O[C@@]1(C=C([S+]([O-])Cc3ccccc3)C(=O)C[C@H]1C)C2=O
Basic Information
| ChEMBL ID | CHEMBL3402425 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UPOACYJBVPQWIC-AIZHSPNTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
460.9
MW (Da)
4.11
ALogP
6
HBA
0
HBD
84.9
PSA (Ų)
0.62
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 20.0 | nM | 7.7 | Antiproliferative activity against exponentially growing adherent human SCC114 c... | 25872984 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25872984 | 10.1016/j.bmcl.2015.03.081 | HCC1937 | 1 |
| 25872984 | 10.1016/j.bmcl.2015.03.081 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine