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Compound Detail

CHEMBL4851176

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

Basic Information

ChEMBL ID CHEMBL4851176
Phase Preclinical
Structure Type MOL
InChI Key XHHRYYIEFNUMAA-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

520.6
MW (Da)
4.85
ALogP
8
HBA
3
HBD
129.4
PSA (Ų)
0.08
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28N8O2
MW 520.60
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.29

Activity Summary

IC50 5 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.64 8.91 0.2 4
Nicotinamide phosphoribosyltransferase
CHEMBL1744525
 IC50 7.38 7.38 41.2 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.23 nM 9.64 Inhibition of N-terminal GST-tagged human recombinant EGFR cytoplasmic domain (6... 33239261
Epidermal growth factor receptor IC50 = 0.26 nM 9.59 Inhibition of N-terminal GST-tagged human recombinant EGFR L861Q mutant (668 to ... 33239261
Epidermal growth factor receptor IC50 = 0.26 nM 9.59 Inhibition of N-terminal GST-tagged human recombinant EGFR L858R mutant (668 to ... 33239261
Nicotinamide phosphoribosyltransferase IC50 = 41.2 nM 7.38 Inhibition of recombinant NAMPT (unknown origin) using nicotinamide and pyrophos... 33239261
Epidermal growth factor receptor IC50 = 153.0 nM 6.82 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
33239261 10.1016/j.ejmech.2020.113022 NCI-H1975 3
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
33239261 10.1016/j.ejmech.2020.113022 ADMET 1

Data from ChEMBL 36 via Core Engine