Compound Detail
CHEMBL4856163
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CCCn1cc([C+](c2ccc(C(F)(F)F)cc2)c2c[nH]c3ccccc23)c2ccccc21.[Cl-]
Basic Information
| ChEMBL ID | CHEMBL4856163 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OHPFOIZUSTXQGJ-UHFFFAOYSA-M |
| Parent Compound | CHEMBL5028008 |
| Active Moiety | CHEMBL5028008 |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
431.5
MW (Da)
7.57
ALogP
1
HBA
1
HBD
20.7
PSA (Ų)
0.28
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-549 CHEMBL614072 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| SW-620 CHEMBL612262 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 5.88 | 5.88 | 1310.0 | 1 |
| NCM460 CHEMBL4483264 | IC50 | 5.29 | 5.29 | 5090.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-549 | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human BT-549 cells assessed as inhibition of cell growth me... | 33279290 |
| SW-620 | IC50 | = | 160.0 | nM | 6.8 | Cytotoxicity against human SW-620 cells assessed as inhibition of cell growth me... | 33279290 |
| MDA-MB-231 | IC50 | = | 170.0 | nM | 6.77 | Cytotoxicity against human MDA-MB-231 cells assessed as inhibition of cell growt... | 33279290 |
| HCT-116 | IC50 | = | 350.0 | nM | 6.46 | Cytotoxicity against human HCT-116 cells assessed as inhibition of cell growth m... | 33279290 |
| MCF-10A | IC50 | = | 1310.0 | nM | 5.88 | Cytotoxicity against human MCF-10A cells assessed as inhibition of cell growth m... | 33279290 |
| NCM460 | IC50 | = | 5090.0 | nM | 5.29 | Cytotoxicity against human NCM460 cells assessed as inhibition of cell growth me... | 33279290 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33279290 | 10.1016/j.ejmech.2020.113020 | MEF | 3 |
| 33279290 | 10.1016/j.ejmech.2020.113020 | MDA-MB-231 | 2 |
| 33279290 | 10.1016/j.ejmech.2020.113020 | HCT-116 | 2 |
| 33279290 | 10.1016/j.ejmech.2020.113020 | BT-549 | 1 |
| 33279290 | 10.1016/j.ejmech.2020.113020 | MCF-10A | 1 |
| 33279290 | 10.1016/j.ejmech.2020.113020 | SW-620 | 1 |
| 33279290 | 10.1016/j.ejmech.2020.113020 | NCM460 | 1 |
Data from ChEMBL 36 via Core Engine