Compound Detail
CHEMBL5403221
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Basic Information
| ChEMBL ID | CHEMBL5403221 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QAEJXAWFXAEYFS-NNMZAIBHSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
365.4
MW (Da)
4.00
ALogP
4
HBA
3
HBD
81.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.78
Kd 1 meas. best 4.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.78 | 4.78 | 16700.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
| E3 ubiquitin-protein ligase pellino homolog 1 CHEMBL6066217 | Kd | 4.42 | 4.42 | 37900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 16700.0 | nM | 4.78 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | 36063665 |
| HepG2 | IC50 | = | 30000.0 | nM | 4.52 | Antiproliferative activity against human HepG2 cells incubated for 72 hrs by CCK... | 36063665 |
| E3 ubiquitin-protein ligase pellino homolog 1 | Kd | = | 37900.0 | nM | 4.42 | Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia c... | 38150964 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36063665 | 10.1016/j.ejmech.2022.114706 | DNA topoisomerase 2-alpha | 2 |
| 36063665 | 10.1016/j.ejmech.2022.114706 | MDA-MB-231 | 1 |
| 36063665 | 10.1016/j.ejmech.2022.114706 | HepG2 | 1 |
| 38150964 | 10.1016/j.ejmech.2023.116060 | E3 ubiquitin-protein ligase pellino homolog 1 | 1 |
Data from ChEMBL 36 via Core Engine