Compound Detail
CHEMBL3113314
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CC1=CC[C@H]2[C@H](CC[C@]2(C)O)C(C)(C)[C@@H]1CC[C@H]1[C@]2(C)CC[C@H](OC(=O)c3ccccc3Cl)C(C)(C)O[C@H]2CC[C@@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL3113314 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HEQJMWQNTJOEIE-JHIUZEOPSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
615.3
MW (Da)
8.54
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.92 | 4.92 | 12100.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.85 | 4.73 | 14100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 12100.0 | nM | 4.92 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 24487236 |
| MDA-MB-231 | IC50 | = | 14100.0 | nM | 4.85 | Antimigratory activity in human MDA-MB-231 cells after 24 hrs by wound healing a... | 24487236 |
| MDA-MB-231 | IC50 | = | 24300.0 | nM | 4.61 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 24487236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24487236 | 10.1016/j.ejmech.2013.11.039 | ADMET | 2 |
| 24487236 | 10.1016/j.ejmech.2013.11.039 | MDA-MB-231 | 2 |
| 24487236 | 10.1016/j.ejmech.2013.11.039 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine