Compound Detail
CHEMBL3986252
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COc1ccc(N(C)C(=O)c2cc3c(cc2OC)[C@@]2(C)CC[C@H](O)C(C)(C)[C@@H]2CC3)cc1
Basic Information
| ChEMBL ID | CHEMBL3986252 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNGAFWGMPYAZKW-NLJOTIRTSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
437.6
MW (Da)
4.98
ALogP
4
HBA
1
HBD
59.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.89 | 4.89 | 12740.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 12740.0 | nM | 4.89 | Antiproliferative activity against human T47D cells after 96 hrs by SRB assay | 27187855 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27187855 | 10.1016/j.ejmech.2016.04.071 | NON-PROTEIN TARGET | 3 |
Data from ChEMBL 36 via Core Engine