Compound Detail
CHEMBL3343190
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C/C=C(/C)C(=O)O[C@@H]1C[C@H]2C(=C1C)[C@@H]1OC(=O)[C@@](C)(O)[C@@]1(O)[C@@H](OC(=O)Cn1cc(COc3ccc(C4=C5C=CC=[N+]5[B-](F)(F)n5cccc54)cc3)nn1)C[C@]2(C)OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL3343190 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCUWAQAORONLPS-WOZUSGSYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
843.6
MW (Da)
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.66 | 5.5667 | 2200.0 | 3 |
| LNCaP CHEMBL612518 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 2200.0 | nM | 5.66 | Cytotoxicity against human PC3 cells after 24 hrs by WST-1 assay | 25197766 |
| NON-PROTEIN TARGET | IC50 | = | 2900.0 | nM | 5.54 | Cytotoxicity against human PC3 cells after 48 hrs by WST-1 assay | 25197766 |
| NON-PROTEIN TARGET | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against human PC3 cells after 72 hrs by WST-1 assay | 25197766 |
| LNCaP | IC50 | = | 3500.0 | nM | 5.46 | Cytotoxicity against human LNCAP cells after 48 hrs by WST-1 assay | 25197766 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25197766 | 10.1021/jm500690j | NON-PROTEIN TARGET | 6 |
| 25197766 | 10.1021/jm500690j | ADMET | 5 |
| 25197766 | 10.1021/jm500690j | U2OS | 4 |
| 25197766 | 10.1021/jm500690j | LNCaP | 4 |
| 25197766 | 10.1021/jm500690j | MCF7 | 4 |
| 25197766 | 10.1021/jm500690j | C2C12 | 4 |
| 25197766 | 10.1021/jm500690j | HT-29 | 3 |
| 25197766 | 10.1021/jm500690j | HeLa | 1 |
| 25197766 | 10.1021/jm500690j | A549 | 1 |
| 25197766 | 10.1021/jm500690j | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine