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Compound Detail

CHEMBL5945119

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Cn1cc(-c2cc(C(=O)/N=c3\[nH]c4ccccc4n3CCC(C)(C)O)ccn2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5945119
Phase Preclinical
Structure Type MOL
InChI Key WOJBINTWQYFXRK-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

404.5
MW (Da)
2.67
ALogP
6
HBA
2
HBD
101.1
PSA (Ų)
0.53
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H24N6O2
MW 404.47
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.44

Activity Summary

IC50 2 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 7.85 7.31 14.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 14.2 nM 7.85 Biochemical EGFR Inhibition Assays (100 mM ATP): 5 μL of EGFR enzyme form in ass... -
Epidermal growth factor receptor IC50 = 171.0 nM 6.77 Biochemical EGFR Inhibition Assays (100 mM ATP): 5 μL of EGFR enzyme form in ass... -

Data from ChEMBL 36 via Core Engine