Compound Detail
CHEMBL3785444
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COc1cc(/C=C2\C[C@]3(C)[C@H]4CC=C5[C@@H]6[C@@H](C)[C@H](C)CC[C@]6(C(=O)O)CC[C@@]5(C)[C@]4(C)CC[C@H]3C(C)(C)C2=O)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL3785444 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KXZFMDWMWDAVAH-VZIFZVIUSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
632.9
MW (Da)
9.02
ALogP
5
HBA
1
HBD
82.1
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 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 5.4 | 5.4 | 4000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.04 | 5.04 | 9100.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 4000.0 | nM | 5.4 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 26854375 |
| NON-PROTEIN TARGET | IC50 | = | 9100.0 | nM | 5.04 | Cytotoxicity against human THP1 cells after 48 hrs by MTT assay | 26854375 |
| ADMET | IC50 | = | 35000.0 | nM | 4.46 | Cytotoxicity against human FR2 cells after 48 hrs by MTT assay | 26854375 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26854375 | 10.1016/j.ejmech.2016.01.026 | NON-PROTEIN TARGET | 4 |
| 26854375 | 10.1016/j.ejmech.2016.01.026 | A549 | 2 |
| 26854375 | 10.1016/j.ejmech.2016.01.026 | MCF7 | 2 |
| 26854375 | 10.1016/j.ejmech.2016.01.026 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine