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Compound Detail

CHEMBL4525935

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Cn1cc(-c2cc(C(=O)/N=c3\[nH]c4ccccc4n3CC(C)(C)O)ccn2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4525935
Phase Preclinical
Structure Type MOL
InChI Key RBNXRNXSQJWDFU-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

390.4
MW (Da)
2.28
ALogP
6
HBA
2
HBD
101.1
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 C21H22N6O2
MW 390.45
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.66

Activity Summary

IC50 10 meas. best 7.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.94 6.8057 11.4 7
Unchecked
CHEMBL612545
 IC50 6.48 6.48 333.0 1
Epidermal growth factor receptor
CHEMBL3608
 IC50 5.29 5.29 5100.0 1
BaF3
CHEMBL614524
 IC50 5.05 5.05 8900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 11.4 nM 7.94 Biochemical EGFR Inhibition Assays (5 mM ATP): 5 μL of EGFR enzyme form in assay... -
Epidermal growth factor receptor IC50 = 43.0 nM 7.37 Inhibition of phosphorylated EGFR del19/T790M/C797S triple mutant (unknown origi... 31689114
Epidermal growth factor receptor IC50 = 72.0 nM 7.14 Inhibition of GST-fusion tagged EGFR del19/T790M/C797S triple mutant (unknown or... 31689114
Epidermal growth factor receptor IC50 = 71.7 nM 7.14 Biochemical EGFR Inhibition Assays (100 mM ATP): 5 μL of EGFR enzyme form in ass... -
Unchecked IC50 = 333.0 nM 6.48 Inhibition of EGFR del19/T790M/C797S triple mutant in mouse BAF3 cells assessed ... 31689114
Epidermal growth factor receptor IC50 = 519.0 nM 6.29 Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown or... 31689114
Epidermal growth factor receptor IC50 = 524.0 nM 6.28 Biochemical EGFR Inhibition Assays (100 mM ATP): 5 μL of EGFR enzyme form in ass... -
Epidermal growth factor receptor IC50 = 3290.0 nM 5.48 Biochemical EGFR Inhibition Assays (5 mM ATP): 5 μL of EGFR enzyme form in assay... -
Epidermal growth factor receptor IC50 = 5100.0 nM 5.29 Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell p... 31689114
BaF3 IC50 = 8900.0 nM 5.05 Cytotoxicity against mouse BAF3 cells incubated for 72 hrs by Celltiter-Glo lumi... 31689114

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