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Compound Detail

CHEMBL4532034

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COc1ccncc1-c1cc(C(=O)/N=c2\[nH]c3ccccc3n2CC(C)(C)O)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4532034
Phase Preclinical
Structure Type MOL
InChI Key QWYLFZROSUGBFJ-UHFFFAOYSA-N
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

417.5
MW (Da)
2.95
ALogP
6
HBA
2
HBD
105.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H23N5O3
MW 417.47
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.97

Activity Summary

IC50 8 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.0 6.968 1.0 5
Unchecked
CHEMBL612545
 IC50 7.29 7.29 51.0 1
Epidermal growth factor receptor
CHEMBL3608
 IC50 6.16 6.16 700.0 1
BaF3
CHEMBL614524
 IC50 6.0 6.0 990.0 1

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 phosphorylated EGFR del19/T790M/C797S triple mutant (unknown origi... 31689114
Epidermal growth factor receptor IC50 = 12.0 nM 7.92 Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown or... 31689114
Epidermal growth factor receptor IC50 = 11.9 nM 7.92 Biochemical EGFR Inhibition Assays (100 mM ATP): 5 μL of EGFR enzyme form in ass... -
Unchecked IC50 = 51.0 nM 7.29 Inhibition of EGFR del19/T790M/C797S triple mutant in mouse BAF3 cells assessed ... 31689114
Epidermal growth factor receptor IC50 = 700.0 nM 6.16 Inhibition of wild type EGFR in mouse BAF3 cells assessed as reduction in cell p... 31689114
BaF3 IC50 = 990.0 nM 6.0 Cytotoxicity against mouse BAF3 cells incubated for 72 hrs by Celltiter-Glo lumi... 31689114
Epidermal growth factor receptor IC50 = 10000.0 nM 5.0 Inhibition of human recombinant GST-tagged wild type EGFR expressed in baculovir... 31689114
Epidermal growth factor receptor IC50 = 10005.0 nM 5.0 Biochemical EGFR Inhibition Assays (100 mM ATP): 5 μL of EGFR enzyme form in ass... -

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