Compound Detail
CHEMBL3113294
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CC(=O)O[C@H]1CC[C@]2(C)[C@H](CC[C@@](C)(O)[C@H]2CC[C@@H]2C(C)=CC[C@@H]3C(C)=CC[C@@H]3C2(C)C)OC1(C)C
Basic Information
| ChEMBL ID | CHEMBL3113294 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYAHAPFSZFGJGD-GBXBPCANSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
500.8
MW (Da)
7.40
ALogP
4
HBA
1
HBD
55.8
PSA (Ų)
0.32
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.8 | 4.67 | 15995.6 | 3 |
| MCF7 CHEMBL387 | IC50 | 4.36 | 4.36 | 43500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 16000.0 | nM | 4.8 | Antimigratory activity in human MDA-MB-231 cells after 24 hrs by wound healing a... | 24487236 |
| MDA-MB-231 | IC50 | = | 15995.58 | nM | 4.8 | Antimigratory activity in human MDA-MB-231 cells after 24 hrs by wound healing a... | 24487236 |
| MDA-MB-231 | IC50 | = | 39200.0 | nM | 4.41 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 24487236 |
| MCF7 | IC50 | = | 43500.0 | nM | 4.36 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 24487236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24487236 | 10.1016/j.ejmech.2013.11.039 | MDA-MB-231 | 3 |
| 24487236 | 10.1016/j.ejmech.2013.11.039 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine