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Compound Detail

CHEMBL3982602

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C=CC(=O)N1CCC(n2c(NC(=O)c3cccc(C(F)(F)F)c3)nc3cc(C)ccc32)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3982602
Phase Preclinical
Structure Type MOL
InChI Key HZMZQDASGBQWAM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

456.5
MW (Da)
4.97
ALogP
4
HBA
1
HBD
67.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H23F3N4O2
MW 456.47
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.42

Activity Summary

IC50 1 meas. best 4.78

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 4.78 4.78 16460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 16460.0 nM 4.78 Inhibition of N-terminal 6x-HIS-tagged human recombinant EGFR (696 to 1022 resid... 27433829

Literature References

PubMed DOI Target Context # Activities
27433829 10.1021/acs.jmedchem.5b01985 Epidermal growth factor receptor 2

Data from ChEMBL 36 via Core Engine