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Compound Detail

CHEMBL4228518

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CN(C)CCOc1ccc(Nc2ncc3nc(Sc4ccc(F)cc4)n(C4CCOCC4)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4228518
Phase Preclinical
Structure Type MOL
InChI Key YVXVVBRYZHAWFN-UHFFFAOYSA-N
5
Targets
11
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

508.6
MW (Da)
5.15
ALogP
9
HBA
1
HBD
77.3
PSA (Ų)
0.33
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29FN6O2S
MW 508.62
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -1.62

Activity Summary

IC50 11 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.92 7.3971 1.2 7
Receptor tyrosine-protein kinase erbB-3
CHEMBL5838
 IC50 8.92 8.92 1.2 1
HCC827
CHEMBL4296422
 IC50 7.32 7.32 47.8 1
A549
CHEMBL392
 IC50 5.31 5.31 4850.0 1
NCI-H1975
CHEMBL614348
 IC50 5.2 5.2 6260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-3 IC50 = 1.2 nM 8.92 Inhibition of EGFR L858R mutant (unknown origin) using poly (Glu, Tyr) as substr... 29576272
Epidermal growth factor receptor IC50 = 1.2 nM 8.92 Inhibition of EGFR L858R mutant (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 2.5 nM 8.6 Inhibition of wild type EGFR (unknown origin) using poly (Glu, Tyr) as substrate... 29576272
HCC827 IC50 = 47.8 nM 7.32 Antiproliferative activity against human HCC827 cells after 72 hrs by MTT assay 29576272
Epidermal growth factor receptor IC50 = 114.0 nM 6.94 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) using poly (... 29576272
Epidermal growth factor receptor IC50 = 114.0 nM 6.94 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 114.0 nM 6.94 Inhibition of EGFR L858R/T790M/C797S mutant (unknown origin) 33243531
Epidermal growth factor receptor IC50 = 189.0 nM 6.72 Inhibition of EGFR L858R/T790M double mutant (unknown origin) using poly (Glu, T... 29576272
Epidermal growth factor receptor IC50 = 189.0 nM 6.72 Inhibition of EGFR L858R/T790M double mutant (unknown origin) 34323489
A549 IC50 = 4850.0 nM 5.31 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 29576272
NCI-H1975 IC50 = 6260.0 nM 5.2 Antiproliferative activity against human NCI-H1975 cells after 72 hrs by MTT ass... 29576272

Literature References

PubMed DOI Target Context # Activities
29576272 10.1016/j.bmc.2018.03.025 Epidermal growth factor receptor 3
34323489 10.1021/acs.jmedchem.1c00876 Epidermal growth factor receptor 3
29576272 10.1016/j.bmc.2018.03.025 Unchecked 2
29576272 10.1016/j.bmc.2018.03.025 HCC827 1
29576272 10.1016/j.bmc.2018.03.025 Receptor tyrosine-protein kinase erbB-3 1
29576272 10.1016/j.bmc.2018.03.025 A549 1
29576272 10.1016/j.bmc.2018.03.025 NCI-H1975 1
33243531 10.1016/j.ejmech.2020.112995 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine