Compound Detail
CHEMBL3905344
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CC1(C)[C@@H](O)CC[C@]2(C)c3cc(O)c(C(=O)Nc4ccc(F)cc4)cc3CC[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL3905344 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QFDZMVPIOXXRSA-AWRGLXIESA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
397.5
MW (Da)
4.78
ALogP
3
HBA
3
HBD
69.6
PSA (Ų)
0.68
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.59 | 5.28 | 2550.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2550.0 | nM | 5.59 | Antiproliferative activity against human T47D cells after 96 hrs by SRB assay | 27187855 |
| NON-PROTEIN TARGET | IC50 | = | 6050.0 | nM | 5.22 | Antiproliferative activity against human MCF7 cells after 96 hrs by SRB assay | 27187855 |
| NON-PROTEIN TARGET | IC50 | = | 9250.0 | nM | 5.03 | 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