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Compound Detail

CHEMBL510396

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O=C(O)/C=C/C(=O)Cc1ccc2ncnc(Nc3cccc(Br)c3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL510396
Phase Preclinical
Structure Type MOL
InChI Key NVSHPIRDGRDDOB-FNORWQNLSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

412.2
MW (Da)
3.89
ALogP
5
HBA
2
HBD
92.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H14BrN3O3
MW 412.24
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.59

Activity Summary

IC50 1 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.43 9.43 0.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.3715 nM 9.43 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