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Compound Detail

CHEMBL516022

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

Basic Information

ChEMBL ID CHEMBL516022
Phase Preclinical
Structure Type MOL
InChI Key HYHLNIMUQCRUCB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

293.3
MW (Da)
2.02
ALogP
5
HBA
2
HBD
78.2
PSA (Ų)
0.82
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H15N5O
MW 293.33
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness -0.59

Activity Summary

IC50 1 meas. best 9.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Epidermal growth factor receptor
CHEMBL203
 IC50 9.32 9.32 0.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Epidermal growth factor receptor IC50 = 0.4786 nM 9.32 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