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Compound Detail

CHEMBL4530686

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O=C1c2cc(Oc3ccc(N4CCNCC4)cc3)ccc2Nc2ccc(F)cc2N1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4530686
Phase Preclinical
Structure Type MOL
InChI Key YJABCMLNSSTCHS-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

494.6
MW (Da)
5.93
ALogP
5
HBA
2
HBD
56.8
PSA (Ų)
0.36
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H27FN4O2
MW 494.57
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.06

Activity Summary

IC50 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.92 6.7288 12.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 12.0 nM 7.92 Inhibition of human N-terminal GST-tagged EGFR double T790M/L858R mutant (696 to... 31749909
Epidermal growth factor receptor IC50 = 23.0 nM 7.64 Inhibition of human N-terminal GST-tagged EGFR triple T790M/L858R/C797S mutant (... 31749909
Epidermal growth factor receptor IC50 = 23.0 nM 7.64 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 130.0 nM 6.89 Inhibition of human N-terminal GST-tagged EGFR L858R mutant (696 to 1022 residue... 31749909
Epidermal growth factor receptor IC50 = 350.0 nM 6.46 Inhibition of EGFR triple T790M/L858R/C797S mutant (unknown origin) expressed in... 31749909
Epidermal growth factor receptor IC50 = 350.0 nM 6.46 Inhibition of EGFR double T790M/L858R mutant (unknown origin) expressed in mouse... 31749909
Epidermal growth factor receptor IC50 = 3800.0 nM 5.42 Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse Ba/F3 cells ... 31749909
Epidermal growth factor receptor IC50 = 4000.0 nM 5.4 Inhibition of EGFR (unknown origin) expressed in mouse Ba/F3 cells assessed as r... 31749909

Literature References

PubMed DOI Target Context # Activities
31749909 10.1021/acsmedchemlett.9b00381 Epidermal growth factor receptor 9
34323489 10.1021/acs.jmedchem.1c00876 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine