Compound Detail
CHEMBL4581557
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C[C@H]1[C@H](N2CCN(C(=S)SCc3ccc(C#N)cc3)CC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
Basic Information
| ChEMBL ID | CHEMBL4581557 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FYSRTYLOVGBCBS-KYXLUISXSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
543.8
MW (Da)
4.90
ALogP
8
HBA
0
HBD
67.2
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SMMC-7721 CHEMBL613831 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| DU-145 CHEMBL613508 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| RWPE-1 CHEMBL4296492 | IC50 | 7.98 | 7.98 | 10.5 | 1 |
| MCF7 CHEMBL387 | IC50 | 7.87 | 7.87 | 13.5 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 7.65 | 7.65 | 22.4 | 1 |
| HCT-116 CHEMBL394 | IC50 | 7.4 | 7.4 | 40.2 | 1 |
| CCD-18Co CHEMBL4296405 | IC50 | 7.39 | 7.39 | 40.6 | 1 |
| L02 CHEMBL4296457 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SMMC-7721 | IC50 | = | 2.5 | nM | 8.6 | Cytotoxicity against human SMMC7721 cells incubated for 72 hrs by MTT assay | 30852384 |
| DU-145 | IC50 | = | 6.3 | nM | 8.2 | Cytotoxicity against human DU145 cells incubated for 72 hrs by MTT assay | 30852384 |
| RWPE-1 | IC50 | = | 10.5 | nM | 7.98 | Cytotoxicity against human RWPE1 cells incubated for 72 hrs by MTT assay | 30852384 |
| MCF7 | IC50 | = | 13.5 | nM | 7.87 | Cytotoxicity against human MCF7 cells incubated for 72 hrs by MTT assay | 30852384 |
| MCF-10A | IC50 | = | 22.4 | nM | 7.65 | Cytotoxicity against human MCF10A cells incubated for 72 hrs by MTT assay | 30852384 |
| HCT-116 | IC50 | = | 40.2 | nM | 7.4 | Cytotoxicity against human HCT116 cells incubated for 72 hrs by MTT assay | 30852384 |
| CCD-18Co | IC50 | = | 40.6 | nM | 7.39 | Cytotoxicity against human CCD-18Co cells incubated for 72 hrs by MTT assay | 30852384 |
| L02 | IC50 | = | 180.0 | nM | 6.75 | Cytotoxicity against human L02 cells incubated for 72 hrs by MTT assay | 30852384 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30852384 | 10.1016/j.ejmech.2019.02.071 | SMMC-7721 | 13 |
| 30852384 | 10.1016/j.ejmech.2019.02.071 | L02 | 1 |
| 30852384 | 10.1016/j.ejmech.2019.02.071 | HCT-116 | 1 |
| 30852384 | 10.1016/j.ejmech.2019.02.071 | MCF7 | 1 |
| 30852384 | 10.1016/j.ejmech.2019.02.071 | DU-145 | 1 |
| 30852384 | 10.1016/j.ejmech.2019.02.071 | CCD-18Co | 1 |
| 30852384 | 10.1016/j.ejmech.2019.02.071 | MCF-10A | 1 |
| 30852384 | 10.1016/j.ejmech.2019.02.071 | RWPE-1 | 1 |
Data from ChEMBL 36 via Core Engine