Compound Detail
CHEMBL4780811
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Basic Information
| ChEMBL ID | CHEMBL4780811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PPRLZXCQAWSIPO-UGSOOPFHSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
499.3
MW (Da)
3.57
ALogP
6
HBA
1
HBD
77.5
PSA (Ų)
0.36
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 8.3 | 8.3 | 5.0 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 7.92 | 7.92 | 12.0 | 1 |
| A2780 CHEMBL614004 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| HeLa CHEMBL399 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 5.0 | nM | 8.3 | Antiproliferative activity against human MDA-MB-231 cells assessed as reduction ... | 32339854 |
| Huh-7 | IC50 | = | 12.0 | nM | 7.92 | Antiproliferative activity against human Huh-7 cells assessed as reduction in ce... | 32339854 |
| A2780 | IC50 | = | 14.0 | nM | 7.85 | Antiproliferative activity against human A2780 cells assessed as reduction in ce... | 32339854 |
| HeLa | IC50 | = | 20.0 | nM | 7.7 | Antiproliferative activity against human HeLa cells assessed as reduction in cel... | 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