Compound Detail
CHEMBL3933166
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COC(=O)c1ccccc1NC(=O)c1cc2c(cc1OC)[C@@]1(C)CC[C@H](O)C(C)(C)[C@@H]1CC2
Basic Information
| ChEMBL ID | CHEMBL3933166 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YHHARPVMLZUIBZ-VMODYCNZSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
4.74
ALogP
5
HBA
2
HBD
84.9
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.91 | 5.46 | 1220.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 1220.0 | nM | 5.91 | Antiproliferative activity against human T47D cells after 96 hrs by SRB assay | 27187855 |
| NON-PROTEIN TARGET | IC50 | = | 4310.0 | nM | 5.37 | Antiproliferative activity against human MCF7 cells after 96 hrs by SRB assay | 27187855 |
| NON-PROTEIN TARGET | IC50 | = | 7980.0 | nM | 5.1 | Antiproliferative activity against human MDA-MB-231 cells after 96 hrs by SRB as... | 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