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Compound Detail

CHEMBL3407862

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Cc1ccc2cc(-c3c(C)ccc(C(=O)c4c(-c5ccccc5)n(C)n(-c5ccccc5)c4=O)c3N)ccc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3407862
Phase Preclinical
Structure Type MOL
InChI Key YPPSMYLMSKHYAY-UHFFFAOYSA-N
2
Targets
5
Activities
2
Assay Types
8
PK Parameters
10
Publications
0
Known Names

Molecular Properties

524.6
MW (Da)
6.49
ALogP
6
HBA
1
HBD
82.9
PSA (Ų)
0.21
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula C34H28N4O2
MW 524.62
Aromatic Rings 6
Heavy Atoms 40
NP-Likeness -0.63

Activity Summary

IC50 4 meas. best 8.22
EC50 1 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Eukaryotic translation initiation factor 2-alpha kinase 3
CHEMBL6030
 IC50 8.22 7.1367 6.0 3
Eukaryotic translation initiation factor 2-alpha kinase 3
CHEMBL6030
 EC50 6.4 6.4 400.0 1
eIF-2-alpha kinase GCN2
CHEMBL5358
 IC50 5.14 5.14 7300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 734.47 ng.hr.mL-1 Rattus norvegicus
AUC 4616.66 ng.hr.mL-1 Mus musculus
CL 26.67 mL.min-1.kg-1 Rattus norvegicus
CL 4.167 mL.min-1.kg-1 Mus musculus
F 55.0 % Rattus norvegicus
F 46.0 % Mus musculus
MRT 2.3 hr Rattus norvegicus
MRT 11.9 hr Mus musculus

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 = 6.0 nM 8.22 Inhibition of human N-terminal His-tagged PERK expressed in Escherichia coli usi... 25587754
Eukaryotic translation initiation factor 2-alpha kinase 3 IC50 = 84.0 nM 7.08 Inhibition of doxycycline-inducible T-REx-PERK-FLAG (unknown origin) autophospho... 25587754
Eukaryotic translation initiation factor 2-alpha kinase 3 EC50 = 400.0 nM 6.4 Inhibition of PERK-mediated protein synthesis in human U2OS cells harboring thap... 25587754
Eukaryotic translation initiation factor 2-alpha kinase 3 IC50 = 770.0 nM 6.11 Inhibition of PERK in human HT1080 cells assessed as inhibition of thapsigargin-... 25587754
eIF-2-alpha kinase GCN2 IC50 = 7300.0 nM 5.14 Inhibition of human C-terminal His-tagged GCN2 expressed in Escherichia coli usi... 25587754

Literature References

PubMed DOI Target Context # Activities
25587754 10.1021/jm5017494 Mus musculus 11
25587754 10.1021/jm5017494 Eukaryotic translation initiation factor 2-alpha kinase 3 6
25587754 10.1021/jm5017494 Rattus norvegicus 5
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
25587754 10.1021/jm5017494 eIF-2-alpha kinase GCN2 1
25587754 10.1021/jm5017494 Serine/threonine-protein kinase B-raf 1
25587754 10.1021/jm5017494 Unchecked 1
- 10.21203/rs.3.rs-23951/v1 SARS-CoV-2 1
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 1

Data from ChEMBL 36 via Core Engine