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Compound Detail

CHEMBL4068763

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C=CC(=O)Nc1cc(Nc2n[nH]c3cc(Nc4cccc(F)c4)ccc23)c(OC)cc1N(C)CCN(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4068763
Phase Preclinical
Structure Type MOL
InChI Key JLPBXDBUHXLBON-UHFFFAOYSA-N
1
Targets
6
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

517.6
MW (Da)
5.32
ALogP
7
HBA
4
HBD
97.5
PSA (Ų)
0.20
QED
2
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32FN7O2
MW 517.61
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.42

Activity Summary

EC50 3 meas. best 7.66
Ki 3 meas. best 8.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 Ki 8.41 8.2767 3.9 3
Epidermal growth factor receptor
CHEMBL203
 EC50 7.66 6.63 22.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor Ki = 3.9 nM 8.41 Reversible inhibition of human N-terminal GST-tagged EGFR L858R mutant cytoplasm... 28225269
Epidermal growth factor receptor Ki = 5.1 nM 8.29 Reversible inhibition of wild-type human N-terminal GST-tagged EGFR cytoplasmic ... 28225269
Epidermal growth factor receptor Ki = 7.4 nM 8.13 Reversible inhibition of human N-terminal GST-tagged EGFR L858R/T790M double mut... 28225269
Epidermal growth factor receptor EC50 = 22.0 nM 7.66 Inhibition of EGFR delE746_A750 mutant in human HCC827 cells assessed as reducti... 28225269
Epidermal growth factor receptor EC50 = 191.0 nM 6.72 Inhibition of EGFR L858R/T790M double mutant in human NCI-H1975 cells assessed a... 28225269
Epidermal growth factor receptor EC50 = 3103.0 nM 5.51 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 24
28225269 10.1021/acs.jmedchem.6b01626 Liver 2
28225269 10.1021/acs.jmedchem.6b01626 Plasma 2
28225269 10.1021/acs.jmedchem.6b01626 Receptor tyrosine-protein kinase erbB-2 1
28225269 10.1021/acs.jmedchem.6b01626 Receptor tyrosine-protein kinase erbB-4 1
28225269 10.1021/acs.jmedchem.6b01626 Tyrosine-protein kinase TXK 1
28225269 10.1021/acs.jmedchem.6b01626 Tyrosine-protein kinase Blk 1
28225269 10.1021/acs.jmedchem.6b01626 Cytoplasmic tyrosine-protein kinase BMX 1
28225269 10.1021/acs.jmedchem.6b01626 Tyrosine-protein kinase JAK3 1
28225269 10.1021/acs.jmedchem.6b01626 Tyrosine-protein kinase BTK 1

Data from ChEMBL 36 via Core Engine