Compound Detail
CHEMBL3984211
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COc1cc2c(cc1C(=O)Nc1ccccc1Cl)CC[C@H]1C(C)(C)[C@@H](O)CC[C@]21C
Basic Information
| ChEMBL ID | CHEMBL3984211 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUTGAXUHJQKRKT-WRALFONMSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
428.0
MW (Da)
5.60
ALogP
3
HBA
2
HBD
58.6
PSA (Ų)
0.67
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.09 | 5.5667 | 820.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 820.0 | nM | 6.09 | Antiproliferative activity against human T47D cells after 96 hrs by SRB assay | 27187855 |
| NON-PROTEIN TARGET | IC50 | = | 3690.0 | nM | 5.43 | Antiproliferative activity against human MDA-MB-231 cells after 96 hrs by SRB as... | 27187855 |
| NON-PROTEIN TARGET | IC50 | = | 6550.0 | nM | 5.18 | Antiproliferative activity against human MCF7 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