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Compound Detail

CHEMBL4850239

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C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(C)CC4)c([N+](=O)[O-])c3)nc3[nH]ccc23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4850239
Phase Preclinical
Structure Type MOL
InChI Key OQKZCHBURWTIEB-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

514.5
MW (Da)
4.28
ALogP
9
HBA
3
HBD
141.6
PSA (Ų)
0.18
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H26N8O4
MW 514.55
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.54

Activity Summary

IC50 12 meas. best 9.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.41 7.9183 0.4 6
HCC827
CHEMBL4296422
 IC50 6.96 6.96 110.0 1
A549
CHEMBL392
 IC50 5.54 5.54 2900.0 1
NCI-H1975
CHEMBL614348
 IC50 5.51 5.51 3100.0 1
BEAS-2B
CHEMBL4296403
 IC50 5.43 5.43 3680.0 1
Unchecked
CHEMBL612545
 IC50 5.12 5.12 7540.0 1
NCI-H460
CHEMBL396
 IC50 5.1 5.1 8020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.39 nM 9.41 Inhibition of wild type EGFR L858R mutant (unknown origin) pretreated with subst... 34315040
Epidermal growth factor receptor IC50 = 1.2 nM 8.92 Inhibition of wild type EGFR C797S mutant (unknown origin) pretreated with subst... 34315040
Epidermal growth factor receptor IC50 = 7.3 nM 8.14 Inhibition of wild type EGFR L858R/T790M mutant (unknown origin) pretreated with... 34315040
Epidermal growth factor receptor IC50 = 10.0 nM 8.0 Inhibition of wild type EGFR Del E746/A750 mutant (unknown origin) pretreated wi... 34315040
HCC827 IC50 = 110.0 nM 6.96 Cytotoxicity against human HCC827 cells harboring EGFR del E746-A750 mutant asse... 34315040
Epidermal growth factor receptor IC50 = 111.0 nM 6.96 Inhibition of wild type EGFR (unknown origin) pretreated with substrate for 10 m... 34315040
Epidermal growth factor receptor IC50 = 829.0 nM 6.08 Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) pretreate... 34315040
A549 IC50 = 2900.0 nM 5.54 Cytotoxicity against human A549 cells harboring wild type EGFR assessed as reduc... 34315040
NCI-H1975 IC50 = 3100.0 nM 5.51 Cytotoxicity against human NCI-H1975 cells harboring EGFR L858R/T790M mutant ass... 34315040
BEAS-2B IC50 = 3680.0 nM 5.43 Cytotoxicity against human BEAS-2B cells assessed as reduction in cell viability... 34315040
Unchecked IC50 = 7540.0 nM 5.12 Cytotoxicity against human HBE cells assessed as reduction in cell viability mea... 34315040
NCI-H460 IC50 = 8020.0 nM 5.1 Cytotoxicity against human NCI-H460 cells harboring wild type EGFR assessed as r... 34315040

Literature References

PubMed DOI Target Context # Activities
34315040 10.1016/j.ejmech.2021.113711 HCC827 20
34315040 10.1016/j.ejmech.2021.113711 NCI-H1975 20
34315040 10.1016/j.ejmech.2021.113711 Epidermal growth factor receptor 20
34315040 10.1016/j.ejmech.2021.113711 A549 10
34315040 10.1016/j.ejmech.2021.113711 Unchecked 4
34315040 10.1016/j.ejmech.2021.113711 Ribosomal protein S6 kinase beta-1 2
34315040 10.1016/j.ejmech.2021.113711 BEAS-2B 1
34315040 10.1016/j.ejmech.2021.113711 NCI-H460 1
34315040 10.1016/j.ejmech.2021.113711 Mitogen-activated protein kinase; ERK1/ERK2 1
34315040 10.1016/j.ejmech.2021.113711 MAP kinase p38 1
34315040 10.1016/j.ejmech.2021.113711 Signal transducer and activator of transcription 3 1

Data from ChEMBL 36 via Core Engine