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Compound Detail

CHEMBL4216679

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C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3OC)c3ncn(C(C)C)c3n2)C[C@H]1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4216679
Phase Preclinical
Structure Type MOL
InChI Key LJKPCPFZGRKCSR-CHWSQXEVSA-N
2
Targets
6
Activities
2
Assay Types
2
PK Parameters
6
Publications
0
Known Names

Molecular Properties

443.5
MW (Da)
1.72
ALogP
10
HBA
2
HBD
115.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26FN9O2
MW 443.49
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.12

Activity Summary

IC50 5 meas. best 9.0
Ki 1 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.0 8.2 1.0 4
Receptor tyrosine-protein kinase erbB-3
CHEMBL5838
 IC50 8.7 8.7 2.0 1
Epidermal growth factor receptor
CHEMBL203
 Ki 8.1 8.1 8.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 32.0 mL.min-1.g-1 Homo sapiens
CL 23.0 mL.min-1.g-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 1.0 nM 9.0 Inhibition of EGFR T790M/exon 19 deletion mutant phosphorylation in human PC9-DR... 28287730
Epidermal growth factor receptor IC50 = 2.0 nM 8.7 Inhibition of EGFR exon 19 deletion mutant phosphorylation in human PC9 cells pr... 28287730
Receptor tyrosine-protein kinase erbB-3 IC50 = 2.0 nM 8.7 Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells preincubate... 28287730
Epidermal growth factor receptor IC50 = 5.0 nM 8.3 Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cell... 28287730
Epidermal growth factor receptor Ki = 8.0 nM 8.1 Inhibition of EGFR T790M/L858R double mutant (unknown origin) 28287730
Epidermal growth factor receptor IC50 = 160.0 nM 6.8 Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells ... 28287730

Literature References

PubMed DOI Target Context # Activities
28287730 10.1021/acs.jmedchem.6b01894 Epidermal growth factor receptor 6
28287730 10.1021/acs.jmedchem.6b01894 ADMET 2
28287730 10.1021/acs.jmedchem.6b01894 Unchecked 1
28287730 10.1021/acs.jmedchem.6b01894 No relevant target 1
28287730 10.1021/acs.jmedchem.6b01894 Hepatocyte 1
28287730 10.1021/acs.jmedchem.6b01894 Receptor tyrosine-protein kinase erbB-3 1

Data from ChEMBL 36 via Core Engine