Compound Detail
CHEMBL4176836
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Basic Information
| ChEMBL ID | CHEMBL4176836 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PEGDEJTXLXNANG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4300833 |
| Active Moiety | CHEMBL4300833 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
403.6
MW (Da)
2.68
ALogP
6
HBA
4
HBD
109.1
PSA (Ų)
0.51
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.95
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| IMR-32 CHEMBL614585 | IC50 | 6.95 | 6.95 | 112.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| IMR-32 | IC50 | = | 112.0 | nM | 6.95 | Inhibition of erastin-induced ferroptosis in human IMR32 cells preincubated for ... | 30354101 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30354101 | 10.1021/acs.jmedchem.8b01299 | No relevant target | 1 |
| 30354101 | 10.1021/acs.jmedchem.8b01299 | IMR-32 | 1 |
Data from ChEMBL 36 via Core Engine