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Compound Detail

CHEMBL479171

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OCc1ccc(-c2cc3c(Nc4ccc(OCc5ccccc5)cc4)ncnc3cn2)o1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL479171
Phase Preclinical
Structure Type MOL
InChI Key XKQOCHOBKQOARA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
5.10
ALogP
7
HBA
2
HBD
93.3
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H20N4O3
MW 424.46
Aromatic Rings 5
Heavy Atoms 32
NP-Likeness -0.80

Activity Summary

IC50 1 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 8.4 8.4 4.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-2 IC50 = 4.0 nM 8.4 Inhibition of HER2 18500794

Literature References

PubMed DOI Target Context # Activities
18500794 10.1021/jm7013875 Receptor tyrosine-protein kinase erbB-2 1

Data from ChEMBL 36 via Core Engine