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Compound Detail

CHEMBL4847264

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

Basic Information

ChEMBL ID CHEMBL4847264
Phase Preclinical
Structure Type MOL
InChI Key LWZHQZHKOWYTJH-UHFFFAOYSA-N
7
Targets
12
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

484.6
MW (Da)
3.95
ALogP
8
HBA
4
HBD
124.4
PSA (Ų)
0.23
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H28N8O2
MW 484.56
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.28

Activity Summary

IC50 12 meas. best 9.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.68 8.4567 0.2 6
HCC827
CHEMBL4296422
 IC50 7.34 7.34 46.0 1
NCI-H1975
CHEMBL614348
 IC50 5.42 5.42 3840.0 1
A549
CHEMBL392
 IC50 5.22 5.22 6070.0 1
BEAS-2B
CHEMBL4296403
 IC50 5.11 5.11 7800.0 1
Unchecked
CHEMBL612545
 IC50 4.64 4.64 22660.0 1
NCI-H460
CHEMBL396
 IC50 4.57 4.57 26670.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.21 nM 9.68 Inhibition of wild type EGFR L858R mutant (unknown origin) pretreated with subst... 34315040
Epidermal growth factor receptor IC50 = 0.76 nM 9.12 Inhibition of wild type EGFR C797S mutant (unknown origin) pretreated with subst... 34315040
Epidermal growth factor receptor IC50 = 2.0 nM 8.7 Inhibition of wild type EGFR Del E746/A750 mutant (unknown origin) pretreated wi... 34315040
Epidermal growth factor receptor IC50 = 2.2 nM 8.66 Inhibition of wild type EGFR L858R/T790M mutant (unknown origin) pretreated with... 34315040
Epidermal growth factor receptor IC50 = 22.0 nM 7.66 Inhibition of wild type EGFR (unknown origin) pretreated with substrate for 10 m... 34315040
HCC827 IC50 = 46.0 nM 7.34 Cytotoxicity against human HCC827 cells harboring EGFR del E746-A750 mutant asse... 34315040
Epidermal growth factor receptor IC50 = 119.0 nM 6.92 Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) pretreate... 34315040
NCI-H1975 IC50 = 3840.0 nM 5.42 Cytotoxicity against human NCI-H1975 cells harboring EGFR L858R/T790M mutant ass... 34315040
A549 IC50 = 6070.0 nM 5.22 Cytotoxicity against human A549 cells harboring wild type EGFR assessed as reduc... 34315040
BEAS-2B IC50 = 7800.0 nM 5.11 Cytotoxicity against human BEAS-2B cells assessed as reduction in cell viability... 34315040
Unchecked IC50 = 22660.0 nM 4.64 Cytotoxicity against human HBE cells assessed as reduction in cell viability mea... 34315040
NCI-H460 IC50 = 26670.0 nM 4.57 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 21
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 8
34315040 10.1016/j.ejmech.2021.113711 BEAS-2B 2
34315040 10.1016/j.ejmech.2021.113711 Ribosomal protein S6 kinase beta-1 2
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