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Compound Detail

CHEMBL4449589

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CC(C)(O)Cn1/c(=N/C(=O)c2ccnc(-c3cccnc3)c2)[nH]c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4449589
Phase Preclinical
Structure Type MOL
InChI Key OGMCMDPGFSKWAJ-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

387.4
MW (Da)
2.94
ALogP
5
HBA
2
HBD
96.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H21N5O2
MW 387.44
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.29

Activity Summary

IC50 10 meas. best 7.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.97 6.8243 10.7 7
Unchecked
CHEMBL612545
 IC50 6.57 6.57 270.0 1
BaF3
CHEMBL614524
 IC50 5.46 5.46 3500.0 1
Epidermal growth factor receptor
CHEMBL3608
 IC50 5.44 5.44 3600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 10.7 nM 7.97 Biochemical EGFR Inhibition Assays (5 mM ATP): 5 μL of EGFR enzyme form in assay... -
Epidermal growth factor receptor IC50 = 35.0 nM 7.46 Inhibition of phosphorylated EGFR del19/T790M/C797S triple mutant (unknown origi... 31689114
Epidermal growth factor receptor IC50 = 57.0 nM 7.24 Inhibition of GST-fusion tagged EGFR del19/T790M/C797S triple mutant (unknown or... 31689114
Epidermal growth factor receptor IC50 = 57.2 nM 7.24 Biochemical EGFR Inhibition Assays (100 mM ATP): 5 μL of EGFR enzyme form in ass... -
Unchecked IC50 = 270.0 nM 6.57 Inhibition of EGFR del19/T790M/C797S triple mutant in mouse BAF3 cells assessed ... 31689114
Epidermal growth factor receptor IC50 = 353.0 nM 6.45 Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown or... 31689114
Epidermal growth factor receptor IC50 = 440.0 nM 6.36 Biochemical EGFR Inhibition Assays (100 mM ATP): 5 μL of EGFR enzyme form in ass... -
BaF3 IC50 = 3500.0 nM 5.46 Cytotoxicity against mouse BAF3 cells incubated for 72 hrs by Celltiter-Glo lumi... 31689114
Epidermal growth factor receptor IC50 = 3600.0 nM 5.44 Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell p... 31689114
Epidermal growth factor receptor IC50 = 8853.0 nM 5.05 Biochemical EGFR Inhibition Assays (5 mM ATP): 5 μL of EGFR enzyme form in assay... -

Literature References

PubMed DOI Target Context # Activities
31689114 10.1021/acs.jmedchem.9b01169 Epidermal growth factor receptor 5
31689114 10.1021/acs.jmedchem.9b01169 BaF3 1
31689114 10.1021/acs.jmedchem.9b01169 Unchecked 1

Data from ChEMBL 36 via Core Engine