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Compound Detail

CHEMBL4209019

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CN(C)C1CCN(c2ccc(Nc3cc4c(N5CCC(CO)CC5)nc(Nc5ccc(F)cc5)nc4cn3)nc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4209019
Phase Preclinical
Structure Type MOL
InChI Key DXOUQSZKEPSXBC-UHFFFAOYSA-N
4
Targets
15
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

571.7
MW (Da)
4.79
ALogP
10
HBA
3
HBD
105.6
PSA (Ų)
0.27
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H38FN9O
MW 571.71
Aromatic Rings 4
Heavy Atoms 42
NP-Likeness -1.34

Activity Summary

IC50 15 meas. best 8.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.96 7.9757 1.1 7
HCC827
CHEMBL4296422
 IC50 7.4 7.3867 40.0 3
NCI-H1975
CHEMBL614348
 IC50 7.4 6.65 40.0 4
A549
CHEMBL392
 IC50 5.97 5.97 1060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 1.1 nM 8.96 Inhibition of wild type EGFR L858R mutant (unknown origin) using Poly (Glu, Tyr)... 29466773
Epidermal growth factor receptor IC50 = 1.1 nM 8.96 Inhibition of EGFR L858R mutant (unknown origin) 33992931
Epidermal growth factor receptor IC50 = 7.2 nM 8.14 Inhibition of wild type EGFR L858R/T790M/C797S mutant (unknown origin) using Pol... 29466773
Epidermal growth factor receptor IC50 = 7.2 nM 8.14 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) 33992931
Epidermal growth factor receptor IC50 = 10.4 nM 7.98 Inhibition of wild type EGFR (unknown origin) using Poly (Glu, Tyr) as substrate... 29466773
Epidermal growth factor receptor IC50 = 34.0 nM 7.47 Inhibition of wild type EGFR L858R/T790M double mutant (unknown origin) using Po... 29466773
HCC827 IC50 = 40.0 nM 7.4 Antiproliferative activity against human HCC827 assessed as cell growth inhibiti... 33992931
NCI-H1975 IC50 = 40.0 nM 7.4 Antiproliferative activity against human NCI-H1975 assessed as cell growth inhib... 33992931
HCC827 IC50 = 40.0 nM 7.4 Growth inhibition of human HCC827 cells 34323489
HCC827 IC50 = 44.0 nM 7.36 Antiproliferative activity against human HCC827 cells harboring EGFR E746-A750 d... 29466773
NCI-H1975 IC50 = 400.0 nM 6.4 Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7... 29466773
NCI-H1975 IC50 = 400.0 nM 6.4 Antiproliferative activity against human NCI-H1975 assessed as cell growth inhib... 33992931
NCI-H1975 IC50 = 400.0 nM 6.4 Growth inhibition of human NCI-H1975 cells 34323489
Epidermal growth factor receptor IC50 = 662.0 nM 6.18 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) 34323489
A549 IC50 = 1060.0 nM 5.97 Antiproliferative activity against human A549 cells harboring wild type EGFR aft... 29466773

Literature References

PubMed DOI Target Context # Activities
31951960 10.1016/j.ejmech.2020.112061 HCC827 14
29466773 10.1016/j.ejmech.2018.02.051 Epidermal growth factor receptor 7
29466773 10.1016/j.ejmech.2018.02.051 HCC827 3
31951960 10.1016/j.ejmech.2020.112061 Epidermal growth factor receptor 2
33992931 10.1016/j.ejmech.2021.113523 Epidermal growth factor receptor 2
33992931 10.1016/j.ejmech.2021.113523 NCI-H1975 2
29466773 10.1016/j.ejmech.2018.02.051 NCI-H1975 1
29466773 10.1016/j.ejmech.2018.02.051 A549 1
31951960 10.1016/j.ejmech.2020.112061 A-431 1
33992931 10.1016/j.ejmech.2021.113523 HCC827 1
34323489 10.1021/acs.jmedchem.1c00876 Epidermal growth factor receptor 1
34323489 10.1021/acs.jmedchem.1c00876 HCC827 1
34323489 10.1021/acs.jmedchem.1c00876 NCI-H1975 1

Data from ChEMBL 36 via Core Engine