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Compound Detail

CHEMBL4868614

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C#Cc1cccc(Nc2ncnc3cc(OC)c(OCCCCCCCN/C(=N\C#N)Nc4ccncc4)cc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4868614
Phase Preclinical
Structure Type MOL
InChI Key WIIOTLRKRPDWPS-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

548.6
MW (Da)
5.63
ALogP
8
HBA
3
HBD
129.4
PSA (Ų)
0.06
QED
2
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H32N8O2
MW 548.65
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.23

Activity Summary

IC50 8 meas. best 9.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.34 8.7983 0.5 6
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 6.82 6.815 152.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.46 nM 9.34 Inhibition of N-terminal GST-tagged human recombinant EGFR L858R mutant (668 to ... 33239261
Epidermal growth factor receptor IC50 = 0.473 nM 9.32 Inhibition of N-terminal GST-tagged human recombinant EGFR cytoplasmic domain (6... 33239261
Epidermal growth factor receptor IC50 = 0.48 nM 9.32 Inhibition of EGFR L858R mutant (unknown origin) 37413882
Epidermal growth factor receptor IC50 = 0.49 nM 9.31 Inhibition of human EGFR L861Q mutant by discoverX kinome scan assay 37413882
Epidermal growth factor receptor IC50 = 0.55 nM 9.26 Inhibition of N-terminal GST-tagged human recombinant EGFR L861Q mutant (668 to ... 33239261
Nicotinamide phosphoribosyltransferase IC50 = 152.0 nM 6.82 Inhibition of NAMPT (unknown origin) 37413882
Nicotinamide phosphoribosyltransferase IC50 = 154.0 nM 6.81 Inhibition of recombinant NAMPT (unknown origin) using nicotinamide and pyrophos... 33239261
Epidermal growth factor receptor IC50 = 581.0 nM 6.24 Inhibition of N-terminal GST-tagged human recombinant EGFR T790M mutant (668 to ... 33239261

Literature References

PubMed DOI Target Context # Activities
33239261 10.1016/j.ejmech.2020.113022 Epidermal growth factor receptor 4
37413882 10.1016/j.ejmech.2023.115607 Epidermal growth factor receptor 2
33239261 10.1016/j.ejmech.2020.113022 Nicotinamide phosphoribosyltransferase 1
33239261 10.1016/j.ejmech.2020.113022 Huh-7 1
33239261 10.1016/j.ejmech.2020.113022 MCF7 1
33239261 10.1016/j.ejmech.2020.113022 K562 1
37413882 10.1016/j.ejmech.2023.115607 Nicotinamide phosphoribosyltransferase 1

Data from ChEMBL 36 via Core Engine