Compound Detail
CHEMBL5197413
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COCCNC(=O)[C@H]1C[C@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
Basic Information
| ChEMBL ID | CHEMBL5197413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPVZNOMOFDYFHZ-SHTZXODSSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
496.4
MW (Da)
3.08
ALogP
8
HBA
2
HBD
106.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| eIF-2-alpha kinase GCN2 CHEMBL5358 | IC50 | 7.4 | 7.235 | 40.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| eIF-2-alpha kinase GCN2 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of GCN2 (unknown origin) | 36127295 |
| eIF-2-alpha kinase GCN2 | IC50 | = | 86.0 | nM | 7.07 | Inhibition of GCN2 in human SK-OV-3 cells assessed as reduction in phosphorylati... | 36127295 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36127295 | 10.1021/acs.jmedchem.2c00736 | eIF-2-alpha kinase GCN2 | 2 |
Data from ChEMBL 36 via Core Engine