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Compound Detail

CHEMBL4558528

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CN1CCN(c2ccc(Oc3ccc4c(c3)C(=O)N(Cc3ccccc3)c3cc(F)ccc3N4)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4558528
Phase Preclinical
Structure Type MOL
InChI Key ZPNTXOKOIHPCLI-UHFFFAOYSA-N
1
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

508.6
MW (Da)
6.27
ALogP
5
HBA
1
HBD
48.0
PSA (Ų)
0.34
QED
2
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H29FN4O2
MW 508.60
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.15

Activity Summary

IC50 8 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.96 6.845 11.0 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 11.0 nM 7.96 Inhibition of human N-terminal GST-tagged EGFR double T790M/L858R mutant (696 to... 31749909
Epidermal growth factor receptor IC50 = 13.0 nM 7.89 Inhibition of human N-terminal GST-tagged EGFR triple T790M/L858R/C797S mutant (... 31749909
Epidermal growth factor receptor IC50 = 13.0 nM 7.89 Inhibition of EGFR L858R/T790M/C797S triple mutant (unknown origin) 34323489
Epidermal growth factor receptor IC50 = 154.0 nM 6.81 Inhibition of human N-terminal GST-tagged EGFR L858R mutant (696 to 1022 residue... 31749909
Epidermal growth factor receptor IC50 = 200.0 nM 6.7 Inhibition of EGFR triple T790M/L858R/C797S mutant (unknown origin) expressed in... 31749909
Epidermal growth factor receptor IC50 = 360.0 nM 6.44 Inhibition of EGFR double T790M/L858R mutant (unknown origin) expressed in mouse... 31749909
Epidermal growth factor receptor IC50 = 2700.0 nM 5.57 Inhibition of EGFR L858R mutant (unknown origin) expressed in mouse Ba/F3 cells ... 31749909
Epidermal growth factor receptor IC50 = 3200.0 nM 5.5 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
31749909 10.1021/acsmedchemlett.9b00381 STE20-like serine/threonine-protein kinase 2
31749909 10.1021/acsmedchemlett.9b00381 Mast/stem cell growth factor receptor Kit 1
34323489 10.1021/acs.jmedchem.1c00876 Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine