Compound Detail
CHEMBL3402428
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COc1cc(OC)c2c(c1Cl)O[C@@]1(C=C(S(=O)(=O)c3ccccc3)C(=O)C[C@H]1C)C2=O
Basic Information
| ChEMBL ID | CHEMBL3402428 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AFPCVDIISUREQS-VERVWZFWSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
462.9
MW (Da)
3.64
ALogP
7
HBA
0
HBD
96.0
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| HCC1937 CHEMBL1075458 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 400.0 | nM | 6.4 | Antiproliferative activity against exponentially growing adherent human SCC114 c... | 25872984 |
| HCC1937 | IC50 | = | 700.0 | nM | 6.16 | Antiproliferative activity against exponentially growing adherent human HCC1937 ... | 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