Compound Detail
CHEMBL4855168
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COc1cc([C@@H]2c3cc4c(cc3[C@@H](Nc3ncccc3C)[C@H]3COC(=O)[C@H]23)OCO4)cc(OC)c1O
Basic Information
| ChEMBL ID | CHEMBL4855168 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BOBXYVLWWIMEAI-QQJYNPJZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
490.5
MW (Da)
3.93
ALogP
9
HBA
2
HBD
108.4
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.22
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human HeLa cells incubated for 48 hrs by MTT ... | 32992133 |
| A549 | IC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human A549 cells incubated for 48 hrs by MTT ... | 32992133 |
| MCF7 | IC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human MCF7 cells incubated for 48 hrs by MTT ... | 32992133 |
| BGC-823 | IC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human BGC-823 cells incubated for 48 hrs by M... | 32992133 |
| Huh-7 | IC50 | = | 60.0 | nM | 7.22 | Antiproliferative activity against human Huh7 cells incubated for 48 hrs by MTT ... | 32992133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32992133 | 10.1016/j.ejmech.2020.112830 | HeLa | 1 |
| 32992133 | 10.1016/j.ejmech.2020.112830 | A549 | 1 |
| 32992133 | 10.1016/j.ejmech.2020.112830 | MCF7 | 1 |
| 32992133 | 10.1016/j.ejmech.2020.112830 | BGC-823 | 1 |
| 32992133 | 10.1016/j.ejmech.2020.112830 | Huh-7 | 1 |
Data from ChEMBL 36 via Core Engine