Compound Detail
CHEMBL5207216
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COC(=O)/C=C/C(=O)OCCNC1=C(Cl)C(=O)C(c2c(C)[nH]c3ccccc23)=C(Cl)C1=O
Basic Information
| ChEMBL ID | CHEMBL5207216 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWKCEYAILKUUHH-BQYQJAHWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
477.3
MW (Da)
2.89
ALogP
7
HBA
2
HBD
114.6
PSA (Ų)
0.27
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.96 | 6.96 | 110.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.82 | 6.82 | 150.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 110.0 | nM | 6.96 | Antiproliferative activity against human MDA-MB-231 cells assessed as inhibition... | 35477142 |
| A549 | IC50 | = | 150.0 | nM | 6.82 | Antiproliferative activity against human A549 cells assessed as inhibition of ce... | 35477142 |
| HeLa | IC50 | = | 220.0 | nM | 6.66 | Antiproliferative activity against human HeLa cells assessed as inhibition of ce... | 35477142 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35477142 | 10.1016/j.ejmech.2022.114375 | A549 | 1 |
| 35477142 | 10.1016/j.ejmech.2022.114375 | MDA-MB-231 | 1 |
| 35477142 | 10.1016/j.ejmech.2022.114375 | HeLa | 1 |
Data from ChEMBL 36 via Core Engine