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Compound Detail

CHEMBL522623

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O=C(/C=C\Cl)Cc1cc2c(Nc3cccc(Br)c3)ncnc2cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL522623
Phase Preclinical
Structure Type MOL
InChI Key VNDBFVRCUNHPOE-PLNGDYQASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

403.7
MW (Da)
4.40
ALogP
5
HBA
1
HBD
67.8
PSA (Ų)
0.64
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H12BrClN4O
MW 403.67
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.73

Activity Summary

IC50 1 meas. best 9.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.16 9.16 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.6918 nM 9.16 Inhibition of human recombinant EGFR 19170633

Literature References

PubMed DOI Target Context # Activities
19170633 10.1021/jm800829v Epidermal growth factor receptor 1

Data from ChEMBL 36 via Core Engine