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Compound Detail

CHEMBL4071463

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C=CC(=O)Nc1cc(Nc2n[nH]c3cc(-c4cccc(F)c4)ccc23)c(OC)cc1N(C)CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4071463
Phase Preclinical
Structure Type MOL
InChI Key FTEHKFWILQTVDS-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

502.6
MW (Da)
5.24
ALogP
6
HBA
3
HBD
85.5
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H31FN6O2
MW 502.59
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.25

Activity Summary

EC50 3 meas. best 7.01
IC50 3 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.8 8.4667 1.6 3
Epidermal growth factor receptor
CHEMBL203
 EC50 7.01 6.29 97.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 1.6 nM 8.8 Inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasmic domain (... 28225269
Epidermal growth factor receptor IC50 = 5.0 nM 8.3 Inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mutant cytopla... 28225269
Epidermal growth factor receptor IC50 = 5.0 nM 8.3 Inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic domain (669... 28225269
Epidermal growth factor receptor EC50 = 97.0 nM 7.01 Inhibition of EGFR delE746_A750 mutant in human HCC827 cells assessed as reducti... 28225269
Epidermal growth factor receptor EC50 = 608.0 nM 6.22 Inhibition of EGFR L858R/T790M double mutant in human NCI-H1975 cells assessed a... 28225269
Epidermal growth factor receptor EC50 = 2277.0 nM 5.64 Inhibition of wild-type EGFR in human A431 cells assessed as reduction in cell v... 28225269

Literature References

PubMed DOI Target Context # Activities
28225269 10.1021/acs.jmedchem.6b01626 Epidermal growth factor receptor 6

Data from ChEMBL 36 via Core Engine