Compound Detail
CHEMBL4780330
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COc1ccc([C@H]2[C@H](CNC(=O)c3ccc([N+](=O)[O-])cc3)C(=O)N2c2cc(OC)c(OC)c(OC)c2)cc1O
Basic Information
| ChEMBL ID | CHEMBL4780330 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FAMKYQFROJJBDK-CYFREDJKSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
537.5
MW (Da)
3.47
ALogP
9
HBA
2
HBD
149.7
PSA (Ų)
0.23
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Huh-7 CHEMBL614039 | IC50 | 7.34 | 7.34 | 46.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| HeLa CHEMBL399 | IC50 | 7.28 | 7.28 | 52.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 7.25 | 7.25 | 56.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Huh-7 | IC50 | = | 46.0 | nM | 7.34 | Antiproliferative activity against human Huh-7 cells assessed as reduction in ce... | 32339854 |
| MDA-MB-231 | IC50 | = | 50.0 | nM | 7.3 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 32339854 |
| HeLa | IC50 | = | 52.0 | nM | 7.28 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 32339854 |
| A2780 | IC50 | = | 56.0 | nM | 7.25 | Antiproliferative activity against human A2780 cells assessed as reduction in ce... | 32339854 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32339854 | 10.1016/j.ejmech.2020.112323 | Huh-7 | 1 |
| 32339854 | 10.1016/j.ejmech.2020.112323 | MDA-MB-231 | 1 |
| 32339854 | 10.1016/j.ejmech.2020.112323 | A2780 | 1 |
| 32339854 | 10.1016/j.ejmech.2020.112323 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine