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Compound Detail

CHEMBL474342

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C=CC(=O)NC1=CC=C2N=CN=C(Nc3cccc(C(F)(F)F)c3)C21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL474342
Phase Preclinical
Structure Type MOL
InChI Key ITUYHIVMFHHMAY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

346.3
MW (Da)
3.26
ALogP
4
HBA
2
HBD
65.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H13F3N4O
MW 346.31
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.75

Activity Summary

IC50 1 meas. best 9.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.04 9.04 0.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.912 nM 9.04 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