Compound Detail
CHEMBL3605301
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CCCCCCSC(=S)N1CCc2cc(OC)c(OC)cc2[C@H]1C[C@H]1C[C@H]2c3cc(OC)c(OC)cc3CCN2C[C@@H]1CC
Basic Information
| ChEMBL ID | CHEMBL3605301 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KEPZPPNKHFGZPX-HVLAULJQSA-N |
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
641.0
MW (Da)
8.25
ALogP
7
HBA
0
HBD
43.4
PSA (Ų)
0.17
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.8
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| LNCaP | IC50 | = | 1592.0 | nM | 5.8 | Cytotoxicity against human LNCAP cells after 7 days by MTT assay | 26187015 |
| LNCaP | IC50 | = | 1613.0 | nM | 5.79 | Cytotoxicity against human LNCAP cells after 5 days by MTT assay | 26187015 |
| DU-145 | IC50 | = | 2300.0 | nM | 5.64 | Cytotoxicity against human DU145 cells after 7 days by MTT assay | 26187015 |
| PC-3 | IC50 | = | 3027.0 | nM | 5.52 | Cytotoxicity against human PC3 cells after 7 days by MTT assay | 26187015 |
| DU-145 | IC50 | = | 3189.0 | nM | 5.5 | Cytotoxicity against human DU145 cells after 5 days by MTT assay | 26187015 |
| PC-3 | IC50 | = | 3210.0 | nM | 5.49 | Cytotoxicity against human PC3 cells after 5 days by MTT assay | 26187015 |
| LNCaP | IC50 | = | 3659.0 | nM | 5.44 | Cytotoxicity against human LNCAP cells after 3 days by MTT assay | 26187015 |
| DU-145 | IC50 | = | 3658.0 | nM | 5.44 | Cytotoxicity against human DU145 cells after 3 days by MTT assay | 26187015 |
| PC-3 | IC50 | = | 5978.0 | nM | 5.22 | Cytotoxicity against human PC3 cells after 3 days by MTT assay | 26187015 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26187015 | 10.1016/j.bmc.2015.06.072 | PC-3 | 3 |
| 26187015 | 10.1016/j.bmc.2015.06.072 | LNCaP | 3 |
| 26187015 | 10.1016/j.bmc.2015.06.072 | DU-145 | 3 |
Data from ChEMBL 36 via Core Engine