Compound Detail
CHEMBL4168993
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Basic Information
| ChEMBL ID | CHEMBL4168993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FMGBOTJBBFJBEN-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4300126 |
| Active Moiety | CHEMBL4300126 |
1
Targets
1
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names
Molecular Properties
416.6
MW (Da)
3.54
ALogP
5
HBA
4
HBD
82.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| IMR-32 CHEMBL614585 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 138.6 | mL.min-1.kg-1 | Mus musculus |
| CL | 161.1 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 1.7 | mL.min-1.kg-1 | Homo sapiens |
| T1/2 | 0.45 | hr | Mus musculus |
| T1/2 | 0.35 | hr | Rattus norvegicus |
| T1/2 | 13.21 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| IMR-32 | IC50 | = | 3.0 | nM | 8.52 | 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 | ADMET | 9 |
| 30354101 | 10.1021/acs.jmedchem.8b01299 | IMR-32 | 2 |
| 30354101 | 10.1021/acs.jmedchem.8b01299 | Mus musculus | 1 |
| 30354101 | 10.1021/acs.jmedchem.8b01299 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine