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Compound Detail

CHEMBL3407863

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Cc1nc(N)c2c(-c3ccc4c(c3)CCN4CC(=O)c3cc(F)cc(C(F)(F)F)c3)cn(C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3407863
Phase Preclinical
Structure Type MOL
InChI Key OFKRFKMCADRHKY-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
4
PK Parameters
5
Publications
0
Known Names

Molecular Properties

483.5
MW (Da)
4.93
ALogP
6
HBA
1
HBD
77.0
PSA (Ų)
0.33
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21F4N5O
MW 483.47
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.30

Activity Summary

IC50 3 meas. best 8.7
EC50 1 meas. best 7.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Eukaryotic translation initiation factor 2-alpha kinase 3
CHEMBL6030
 IC50 8.7 7.89 2.0 3
Eukaryotic translation initiation factor 2-alpha kinase 3
CHEMBL6030
 EC50 7.28 7.28 52.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 11409.89 ng.hr.mL-1 Rattus norvegicus
CL 1.667 mL.min-1.kg-1 Rattus norvegicus
F 98.0 % Rattus norvegicus
MRT 5.0 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 = 2.0 nM 8.7 Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli usi... 25587754
Eukaryotic translation initiation factor 2-alpha kinase 3 IC50 = 12.0 nM 7.92 Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophospho... 25587754
Eukaryotic translation initiation factor 2-alpha kinase 3 EC50 = 52.0 nM 7.28 Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thap... 25587754
Eukaryotic translation initiation factor 2-alpha kinase 3 IC50 = 89.0 nM 7.05 Inhibition of PERK in human HT1080 cells assessed as inhibition of thapsigargin-... 25587754

Literature References

PubMed DOI Target Context # Activities
25587754 10.1021/jm5017494 Mus musculus 6
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 B-raf 1

Data from ChEMBL 36 via Core Engine