Compound Detail
CHEMBL4866288
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Basic Information
| ChEMBL ID | CHEMBL4866288 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTWRWSTUMWZTAU-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
160.2
MW (Da)
2.05
ALogP
3
HBA
0
HBD
38.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.3
EC50 1 meas. best 6.67
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 7.3 | 7.3 | 49.6 | 1 |
| Caco-2 CHEMBL614058 | IC50 | 7.11 | 7.11 | 77.5 | 1 |
| HepG2 CHEMBL395 | IC50 | 7.09 | 7.09 | 80.4 | 1 |
| WI-38 CHEMBL614391 | IC50 | 6.83 | 6.83 | 148.5 | 1 |
| No relevant target CHEMBL2362975 | EC50 | 6.67 | 6.67 | 213.0 | 1 |
| No relevant target CHEMBL2362975 | IC50 | 5.71 | 5.71 | 1966.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 49.6 | nM | 7.3 | Anticancer activity against human MDA-MB-231 cells assessed as reduction in cell... | 33901898 |
| Caco-2 | IC50 | = | 77.5 | nM | 7.11 | Anticancer activity against human Caco-2 cells assessed as reduction in cell via... | 33901898 |
| HepG2 | IC50 | = | 80.4 | nM | 7.09 | Anticancer activity against human HepG2 cells assessed as reduction in cell viab... | 33901898 |
| WI-38 | IC50 | = | 148.5 | nM | 6.83 | Cytotoxicity against human WI-38 cells assessed as reduction in cell viability a... | 33901898 |
| No relevant target | EC50 | = | 213.0 | nM | 6.67 | Metal chelating activity of the compound assessed as decrease in the Fe2+-phenan... | 33901898 |
| No relevant target | IC50 | = | 1966.0 | nM | 5.71 | Antioxidant activity assessed as DPPH radical scavenging activity after 30 mins ... | 33901898 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33901898 | 10.1016/j.ejmech.2021.113475 | No relevant target | 2 |
| 33901898 | 10.1016/j.ejmech.2021.113475 | WI-38 | 2 |
| 33901898 | 10.1016/j.ejmech.2021.113475 | ADMET | 2 |
| 33901898 | 10.1016/j.ejmech.2021.113475 | HepG2 | 1 |
| 33901898 | 10.1016/j.ejmech.2021.113475 | MDA-MB-231 | 1 |
| 33901898 | 10.1016/j.ejmech.2021.113475 | Caco-2 | 1 |
| 33901898 | 10.1016/j.ejmech.2021.113475 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine