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Compound Detail

CHEMBL4434788

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CC(C)(O)Cn1/c(=N/C(=O)c2ccnc(-c3ccccc3)c2)[nH]c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4434788
Phase Preclinical
Structure Type MOL
InChI Key UDMIRQWCOXFLHS-UHFFFAOYSA-N
2
Targets
7
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

386.5
MW (Da)
3.54
ALogP
4
HBA
2
HBD
83.3
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 C23H22N4O2
MW 386.46
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.13

Activity Summary

IC50 7 meas. best 7.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.88 7.228 13.1 5
Unchecked
CHEMBL612545
 IC50 7.46 7.14 35.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 13.1 nM 7.88 Biochemical EGFR Inhibition Assays (5 mM ATP): 5 μL of EGFR enzyme form in assay... -
Epidermal growth factor receptor IC50 = 22.0 nM 7.66 Inhibition of phosphorylated EGFR del19/T790M/C797S triple mutant (unknown origi... 31689114
Epidermal growth factor receptor IC50 = 35.0 nM 7.46 Inhibition of GST-fusion tagged EGFR del19/T790M/C797S triple mutant (unknown or... 31689114
Unchecked IC50 = 35.0 nM 7.46 Inhibition of EGFR Del19/T790M/C797S triple mutant in mouse BaF3 cells assessed ... 39143914
Unchecked IC50 = 150.0 nM 6.82 Inhibition of EGFR del19/T790M/C797S triple mutant in mouse BAF3 cells assessed ... 31689114
Epidermal growth factor receptor IC50 = 267.0 nM 6.57 Inhibition of GST-fusion tagged EGFR L858R/T790M/C797S triple mutant (unknown or... 31689114
Epidermal growth factor receptor IC50 = 267.0 nM 6.57 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 Unchecked 1
31689114 10.1021/acs.jmedchem.9b01169 BaF3 1
39143914 10.1021/acs.jmedchem.4c00361 Unchecked 1

Data from ChEMBL 36 via Core Engine