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Compound Detail

CHEMBL4520903

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O=C1c2ccccc2Nc2ccc(F)cc2N1Cc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4520903
Phase Preclinical
Structure Type MOL
InChI Key NKFCUHMOEKHJLB-UHFFFAOYSA-N
1
Targets
7
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

318.4
MW (Da)
4.73
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.74
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H15FN2O
MW 318.35
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.07

Activity Summary

IC50 7 meas. best 7.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.41 6.3971 39.0 7

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 39.0 nM 7.41 Inhibition of human N-terminal GST-tagged EGFR double T790M/L858R mutant (696 to... 31749909
Epidermal growth factor receptor IC50 = 59.0 nM 7.23 Inhibition of human N-terminal GST-tagged EGFR triple T790M/L858R/C797S mutant (... 31749909
Epidermal growth factor receptor IC50 = 59.0 nM 7.23 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 690.0 nM 6.16 Inhibition of human N-terminal GST-tagged EGFR L858R mutant (696 to 1022 residue... 31749909
Epidermal growth factor receptor IC50 = 1200.0 nM 5.92 Inhibition of EGFR triple T790M/L858R/C797S mutant (unknown origin) expressed in... 31749909
Epidermal growth factor receptor IC50 = 1500.0 nM 5.82 Inhibition of EGFR double T790M/L858R mutant (unknown origin) expressed in mouse... 31749909
Epidermal growth factor receptor IC50 = 9700.0 nM 5.01 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 8
34323489 10.1021/acs.jmedchem.1c00876 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine