Compound Detail
CHEMBL3605304
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CC[C@H]1CN2CCc3cc(OC)c(OC)cc3[C@@H]2C[C@@H]1C[C@@H]1c2cc(OC)c(OC)cc2CCN1C(=S)SCC(=O)Nc1ccc(Br)cc1
Basic Information
| ChEMBL ID | CHEMBL3605304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NYQKWDVXXVLEGH-JBENSDGMSA-N |
3
Targets
9
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
768.8
MW (Da)
8.08
ALogP
8
HBA
1
HBD
72.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 9 meas. best 5.82
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 1507.0 | nM | 5.82 | Cytotoxicity against human PC3 cells after 7 days by MTT assay | 26187015 |
| DU-145 | IC50 | = | 1603.0 | nM | 5.79 | Cytotoxicity against human DU145 cells after 7 days by MTT assay | 26187015 |
| LNCaP | IC50 | = | 1698.0 | nM | 5.77 | Cytotoxicity against human LNCAP cells after 7 days by MTT assay | 26187015 |
| LNCaP | IC50 | = | 2189.0 | nM | 5.66 | Cytotoxicity against human LNCAP cells after 5 days by MTT assay | 26187015 |
| PC-3 | IC50 | = | 2768.0 | nM | 5.56 | Cytotoxicity against human PC3 cells after 5 days by MTT assay | 26187015 |
| DU-145 | IC50 | = | 2796.0 | nM | 5.55 | Cytotoxicity against human DU145 cells after 5 days by MTT assay | 26187015 |
| PC-3 | IC50 | = | 3868.0 | nM | 5.41 | Cytotoxicity against human PC3 cells after 3 days by MTT assay | 26187015 |
| LNCaP | IC50 | = | 5280.0 | nM | 5.28 | Cytotoxicity against human LNCAP cells after 3 days by MTT assay | 26187015 |
| DU-145 | IC50 | = | 5654.0 | nM | 5.25 | Cytotoxicity against human DU145 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