Compound Detail
CHEMBL3331547
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COC(=O)[C@@H]1C[C@H](OC(C)=O)C(=O)[C@H]2[C@@]1(C)CC[C@H]1C(=O)O[C@H](CC3=CC(=O)C(OC)=CC3=O)C[C@]21C
Basic Information
| ChEMBL ID | CHEMBL3331547 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DFNGEQFWYUJCCG-PDAFCQFCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
2.03
ALogP
10
HBA
0
HBD
139.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.23 | 5.23 | 5840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 5840.0 | nM | 5.23 | Antiproliferative activity against human MCF7 cells assessed as growth inhibitio... | 25075762 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25075762 | 10.1021/np5002048 | Kappa-type opioid receptor | 2 |
| 25075762 | 10.1021/np5002048 | MCF7 | 2 |
| 25075762 | 10.1021/np5002048 | MDCK | 2 |
Data from ChEMBL 36 via Core Engine