Compound Detail
CHEMBL4776098
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Basic Information
| ChEMBL ID | CHEMBL4776098 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VGBAAUIVESFOPE-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
284.4
MW (Da)
4.32
ALogP
4
HBA
0
HBD
34.1
PSA (Ų)
0.58
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.76 | 4.76 | 17522.5 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.63 | 4.63 | 23428.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 17522.5 | nM | 4.76 | Cytotoxicity against human MCF7 cells assessed as reduction in cell viability af... | 33751939 |
| MDA-MB-231 | IC50 | = | 23428.5 | nM | 4.63 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 33751939 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33751939 | 10.1016/j.bmc.2021.116112 | MCF7 | 1 |
| 33751939 | 10.1016/j.bmc.2021.116112 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine