Compound Detail
CHEMBL5417329
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Basic Information
| ChEMBL ID | CHEMBL5417329 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JYQTWTQZMIWHQL-OWOJBTEDSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
320.3
MW (Da)
4.35
ALogP
4
HBA
4
HBD
80.9
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.41
Kd 1 meas. best 4.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase pellino homolog 1 CHEMBL6066217 | Kd | 4.58 | 4.58 | 26300.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.41 | 4.41 | 39200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| E3 ubiquitin-protein ligase pellino homolog 1 | Kd | = | 26300.0 | nM | 4.58 | Binding affinity to PELI1 FHA domain (unknown origin) expressed in Escherichia c... | 38150964 |
| MDA-MB-231 | IC50 | = | 39200.0 | nM | 4.41 | Antiproliferative activity against human MDA-MB-231 cells incubated for 72 hrs b... | 36063665 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36063665 | 10.1016/j.ejmech.2022.114706 | DNA topoisomerase 2-alpha | 2 |
| 38150964 | 10.1016/j.ejmech.2023.116060 | E3 ubiquitin-protein ligase pellino homolog 1 | 2 |
| 36063665 | 10.1016/j.ejmech.2022.114706 | MDA-MB-231 | 1 |
| 38150964 | 10.1016/j.ejmech.2023.116060 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine