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Compound Detail

CHEMBL3608432

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C=CC(=O)N[C@@H]1CN(c2nc(Nc3cn(C)nc3C)c3ncn(C(C)C)c3n2)C[C@H]1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3608432
Phase Preclinical
Structure Type MOL
InChI Key HLSFKKBVOPHVAO-UKRRQHHQSA-N
2
Targets
10
Activities
2
Assay Types
1
PK Parameters
6
Publications
0
Known Names

Molecular Properties

427.5
MW (Da)
2.02
ALogP
9
HBA
2
HBD
105.8
PSA (Ų)
0.58
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H26FN9O
MW 427.49
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.15

Activity Summary

IC50 9 meas. best 8.4
Ki 1 meas. best 7.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 8.4 6.335 4.0 8
Receptor tyrosine-protein kinase erbB-3
CHEMBL5838
 IC50 8.05 8.05 9.0 1
Epidermal growth factor receptor
CHEMBL203
 Ki 7.77 7.77 17.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 30.0 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 = 4.0 nM 8.4 Inhibition of EGFR T790M/exon 19 deletion mutant phosphorylation in human PC9-DR... 28287730
Receptor tyrosine-protein kinase erbB-3 IC50 = 9.0 nM 8.05 Inhibition of EGFR L858R mutant phosphorylation in human H3255 cells preincubate... 28287730
Epidermal growth factor receptor IC50 = 16.0 nM 7.8 Inhibition of EGFR exon 19 deletion mutant phosphorylation in human PC9 cells pr... 28287730
Epidermal growth factor receptor Ki = 17.0 nM 7.77 Inhibition of EGFR T790M/L858R double mutant (unknown origin) 28287730
Epidermal growth factor receptor IC50 = 26.0 nM 7.58 Inhibition of EGFR T790M/L858R double mutant phosphorylation in human H1975 cell... 28287730
Epidermal growth factor receptor IC50 = 1450.0 nM 5.84 Inhibition of EGF-stimulated wild-type EGFR phosphorylation in human A549 cells ... 28287730
Epidermal growth factor receptor IC50 = 2127.0 nM 5.67 Inhibition of EGFR deletion/T790M mutant in human PC9-DRH cells assessed as inhi... 26191356
Epidermal growth factor receptor IC50 = 6138.0 nM 5.21 Inhibition of EGFR L858R/T790M double mutant in human H1975 cells assessed as in... 26191356
Epidermal growth factor receptor IC50 = 6651.0 nM 5.18 Inhibition of EGFR E746-A750 deletion mutant in human PC9 cells assessed as inhi... 26191356
Epidermal growth factor receptor IC50 = 10000.0 nM 5.0 Inhibition of wild type EGFR in human A549 cells assessed as inhibition of phosp... 26191356

Literature References

PubMed DOI Target Context # Activities
28287730 10.1021/acs.jmedchem.6b01894 Epidermal growth factor receptor 6
26191356 10.1021/acsmedchemlett.5b00231 Epidermal growth factor receptor 5
28287730 10.1021/acs.jmedchem.6b01894 Unchecked 1
28287730 10.1021/acs.jmedchem.6b01894 No relevant target 1
28287730 10.1021/acs.jmedchem.6b01894 ADMET 1
28287730 10.1021/acs.jmedchem.6b01894 Receptor tyrosine-protein kinase erbB-3 1

Data from ChEMBL 36 via Core Engine