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Compound Detail

CHEMBL3407847

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CNc1ncc2cc(-c3c(C)ccc(C(=O)Nc4ccc(OC)c(C(F)(F)F)c4)c3N)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3407847
Phase Preclinical
Structure Type MOL
InChI Key NYVUSSXLPQHLMH-UHFFFAOYSA-N
3
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

481.5
MW (Da)
5.51
ALogP
6
HBA
3
HBD
102.2
PSA (Ų)
0.33
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H22F3N5O2
MW 481.48
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.03

Activity Summary

IC50 7 meas. best 8.1
EC50 1 meas. best 6.51

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase B-raf
CHEMBL5145
 IC50 8.1 8.03 8.0 2
Eukaryotic translation initiation factor 2-alpha kinase 3
CHEMBL6030
 IC50 7.39 6.6725 41.0 4
Eukaryotic translation initiation factor 2-alpha kinase 3
CHEMBL6030
 EC50 6.51 6.51 310.0 1
eIF-2-alpha kinase GCN2
CHEMBL5358
 IC50 6.38 6.38 420.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase B-raf IC50 = 8.0 nM 8.1 Inhibition of recombinant BRAF V600E kinase domain mutant (unknown origin) 25587754
Serine/threonine-protein kinase B-raf IC50 = 11.0 nM 7.96 Inhibition of BRAF V600E mutant (unknown origin) transfected in human A375 cells... 25587754
Eukaryotic translation initiation factor 2-alpha kinase 3 IC50 = 41.0 nM 7.39 Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli usi... 25587754
Eukaryotic translation initiation factor 2-alpha kinase 3 IC50 = 65.0 nM 7.19 Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophospho... 25587754
Eukaryotic translation initiation factor 2-alpha kinase 3 EC50 = 310.0 nM 6.51 Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thap... 25587754
eIF-2-alpha kinase GCN2 IC50 = 420.0 nM 6.38 Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli usi... 25587754
Eukaryotic translation initiation factor 2-alpha kinase 3 IC50 = 640.0 nM 6.19 Inhibition of GCN2 in amino acid starved human HT1080 cells assessed as inhibiti... 25587754
Eukaryotic translation initiation factor 2-alpha kinase 3 IC50 = 1200.0 nM 5.92 Inhibition of PERK in human HT1080 cells assessed as inhibition of thapsigargin-... 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 Serine/threonine-protein kinase B-raf 2
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

Data from ChEMBL 36 via Core Engine