Compound Detail
CHEMBL3407848
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COc1cc2nccc(Oc3ccc(NC(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)nc3)c2cc1OC
Basic Information
| ChEMBL ID | CHEMBL3407848 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVNWAPAWLNSQHB-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
573.6
MW (Da)
5.85
ALogP
9
HBA
1
HBD
109.5
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.4
EC50 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Eukaryotic translation initiation factor 2-alpha kinase 3 CHEMBL6030 | IC50 | 8.4 | 8.4 | 4.0 | 1 |
| eIF-2-alpha kinase GCN2 CHEMBL5358 | IC50 | 6.54 | 6.54 | 290.0 | 1 |
| Eukaryotic translation initiation factor 2-alpha kinase 3 CHEMBL6030 | EC50 | 6.28 | 6.28 | 520.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 11586.92 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 1.167 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 50.0 | % | Rattus norvegicus |
| MRT | 10.4 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Eukaryotic translation initiation factor 2-alpha kinase 3 | IC50 | = | 4.0 | nM | 8.4 | Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli usi... | 25587754 |
| eIF-2-alpha kinase GCN2 | IC50 | = | 290.0 | nM | 6.54 | Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli usi... | 25587754 |
| Eukaryotic translation initiation factor 2-alpha kinase 3 | EC50 | = | 520.0 | nM | 6.28 | Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thap... | 25587754 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25587754 | 10.1021/jm5017494 | Eukaryotic translation initiation factor 2-alpha kinase 3 | 6 |
| 25587754 | 10.1021/jm5017494 | Rattus norvegicus | 5 |
| 25587754 | 10.1021/jm5017494 | eIF-2-alpha kinase GCN2 | 1 |
| 25587754 | 10.1021/jm5017494 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 1 |
| 25587754 | 10.1021/jm5017494 | Interferon-induced, double-stranded RNA-activated protein kinase | 1 |
| 25587754 | 10.1021/jm5017494 | Eukaryotic translation initiation factor 2-alpha kinase 1 | 1 |
| 25587754 | 10.1021/jm5017494 | Serine/threonine-protein kinase B-raf | 1 |
Data from ChEMBL 36 via Core Engine