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Compound Detail

CHEMBL2441346

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Cc1cc(C)n(CC(=O)N2CCc3c2ccc(-c2cn(C)c4ncnc(N)c24)c3F)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2441346
Phase Preclinical
Structure Type MOL
InChI Key HFOKVVVCWLIUBP-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
12
Publications
0
Known Names

Molecular Properties

419.5
MW (Da)
2.76
ALogP
7
HBA
1
HBD
94.9
PSA (Ų)
0.55
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22FN7O
MW 419.46
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.56

Activity Summary

IC50 5 meas. best 8.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Eukaryotic translation initiation factor 2-alpha kinase 3
CHEMBL6030
 IC50 8.57 8.045 2.7 2
Eukaryotic translation initiation factor 2-alpha kinase 1
CHEMBL6029
 IC50 7.21 7.21 61.0 1
Interferon-induced, double-stranded RNA-activated protein kinase
CHEMBL5785
 IC50 7.0 7.0 99.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.69 4.69 20500.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 1.9 mL.min-1.kg-1 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 = 2.7 nM 8.57 Inhibition of GST-tagged PERK cytoplasmic domain (536 to 1116) (unknown origin) ... 24900593
Eukaryotic translation initiation factor 2-alpha kinase 3 IC50 = 30.0 nM 7.52 Inhibition of thapsigargin-induced autophosphorylation of PERK in human A549 cel... 24900593
Eukaryotic translation initiation factor 2-alpha kinase 1 IC50 = 61.0 nM 7.21 Inhibition of HRI (unknown origin) assessed as EIF2AK1 phosphorylation 24900593
Interferon-induced, double-stranded RNA-activated protein kinase IC50 = 99.0 nM 7.0 Inhibition of PKR (unknown origin) assessed as EIF2AK2 phosphorylation 24900593
Cytochrome P450 3A4 IC50 = 20500.0 nM 4.69 Inhibition of CYP3A4 in human liver microsomes using nifedipine as substrate aft... 24900593

Literature References

PubMed DOI Target Context # Activities
24900593 10.1021/ml400228e Unchecked 3
24900593 10.1021/ml400228e Cytochrome P450 3A4 2
24900593 10.1021/ml400228e Eukaryotic translation initiation factor 2-alpha kinase 3 2
24900593 10.1021/ml400228e eIF-2-alpha kinase GCN2 1
24900593 10.1021/ml400228e Interferon-induced, double-stranded RNA-activated protein kinase 1
24900593 10.1021/ml400228e Eukaryotic translation initiation factor 2-alpha kinase 1 1
24900593 10.1021/ml400228e Cytochrome P450 2C8 1
24900593 10.1021/ml400228e Cytochrome P450 2D6 1
24900593 10.1021/ml400228e Cytochrome P450 2C19 1
24900593 10.1021/ml400228e Cytochrome P450 2C9 1
24900593 10.1021/ml400228e Cytochrome P450 1A2 1
24900593 10.1021/ml400228e Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine