Compound Detail
CHEMBL4159771
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COc1c(Br)c2c(c(OC)c1OC)-c1cc3cc(CO)[nH]c3cc1[C@@H](NC(C)=O)CC2
Basic Information
| ChEMBL ID | CHEMBL4159771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSJCIXPQXBYXIV-KRWDZBQOSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
489.4
MW (Da)
4.24
ALogP
5
HBA
3
HBD
92.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| COLO357 CHEMBL614778 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| MIA PaCa-2 CHEMBL614725 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| COLO357 | IC50 | = | 3.5 | nM | 8.46 | Cytotoxic activity in human Colo-357 cells assessed as reduction in cell viabili... | 29028531 |
| MIA PaCa-2 | IC50 | = | 10.0 | nM | 8.0 | Cytotoxic activity in human MIAPaCa2 cells assessed as reduction in cell viabili... | 29028531 |
| HEK293 | IC50 | = | 160.0 | nM | 6.8 | Cytotoxic activity in HEK293 cells assessed as reduction in cell viability incub... | 29028531 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29028531 | 10.1016/j.ejmech.2017.09.055 | COLO357 | 6 |
| 29028531 | 10.1016/j.ejmech.2017.09.055 | HEK293 | 1 |
| 29028531 | 10.1016/j.ejmech.2017.09.055 | MIA PaCa-2 | 1 |
| 29028531 | 10.1016/j.ejmech.2017.09.055 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine