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Compound Detail

CHEMBL1094975

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Nc1nc2c(c(=O)[nH]1)[n+](Cc1ccccc1)cn2[C@@H]1O[C@H](COP(=O)([O-])O)[C@@H](O)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1094975
Phase Preclinical
Structure Type MOL
InChI Key WMKJRKYLDWLLPS-XNIJJKJLSA-N
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

453.4
MW (Da)
-2.26
ALogP
10
HBA
5
HBD
199.9
PSA (Ų)
0.20
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H20N5O8P
MW 453.35
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness 0.73

Activity Summary

IC50 3 meas. best 4.85
Kd 3 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Eukaryotic translation initiation factor 4E
CHEMBL6148
 Kd 6.34 6.1067 460.0 3
Eukaryotic translation initiation factor 4E
CHEMBL5636
 IC50 4.85 4.71 14000.0 2
Eukaryotic translation initiation factor 4E
CHEMBL4848
 IC50 4.81 4.81 15500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Eukaryotic translation initiation factor 4E Kd = 460.0 nM 6.34 Binding affinity to murine eIF4E assessed as intrinsic fluorescence quenching of... 32362385
Eukaryotic translation initiation factor 4E Kd = 790.0 nM 6.1 Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence ti... 20060622
Eukaryotic translation initiation factor 4E Kd = 1320.0 nM 5.88 Binding affinity to mouse eIF4E expressed in Escherichia coli by fluorescence ti... 20060622
Eukaryotic translation initiation factor 4E IC50 = 14000.0 nM 4.85 Inhibition of eIF4E in rabbit reticulocyte lysate system assessed as reduction i... 32362385
Eukaryotic translation initiation factor 4E IC50 = 15500.0 nM 4.81 Competitive inhibition of [3H]m7-GTP binding to human FLAG-His6 tagged eIF4E exp... 22458568
Eukaryotic translation initiation factor 4E IC50 = 26800.0 nM 4.57 Inhibition of eIF4E in rabbit reticulocyte cell lysate assessed as inhibition of... 22458568

Literature References

PubMed DOI Target Context # Activities
20060622 10.1016/j.ejmech.2009.11.054 Eukaryotic translation initiation factor 4E 4
22458568 10.1021/jm300037x Eukaryotic translation initiation factor 4E 2
32362385 10.1016/j.bmc.2020.115523 Eukaryotic translation initiation factor 4E 2

Data from ChEMBL 36 via Core Engine