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Compound Detail

CHEMBL381604

GW799251X
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Nc1nccc(C#Cc2cncnc2Nc2ccc(OCc3cccc(F)c3)c(Cl)c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL381604
Name GW799251X
Phase Preclinical
Structure Type MOL
InChI Key WRXRFFUVXFNKGG-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

446.9
MW (Da)
4.36
ALogP
7
HBA
2
HBD
98.8
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H16ClFN6O
MW 446.87
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.41

Activity Summary

IC50 2 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
 IC50 7.92 7.92 12.0 1
Epidermal growth factor receptor
CHEMBL203
 IC50 7.5 7.5 32.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor tyrosine-protein kinase erbB-2 IC50 = 12.0 nM 7.92 Inhibition of ErbB2 16483772
Epidermal growth factor receptor IC50 = 32.0 nM 7.5 Inhibition of EGFR 16483772

Literature References

PubMed DOI Target Context # Activities
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase ABL1 14
- 10.6019/CHEMBL1961873 Epidermal growth factor receptor 10
- 10.6019/CHEMBL1961873 Mast/stem cell growth factor receptor Kit 8
- 10.6019/CHEMBL1961873 Platelet-derived growth factor receptor alpha 8
- 10.6019/CHEMBL1961873 Proto-oncogene tyrosine-protein kinase receptor Ret 6
- 10.6019/CHEMBL1961873 Protein kinase C beta type 4
- 10.6019/CHEMBL1961873 Cyclin-dependent kinase 2 4
- 10.6019/CHEMBL1961873 Receptor-type tyrosine-protein kinase FLT3 4
- 10.6019/CHEMBL1961873 Leucine-rich repeat serine/threonine-protein kinase 2 4
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase B-raf 4
- 10.6019/CHEMBL1961873 Tyrosine-protein kinase Lyn 4
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase PLK1 2
- 10.6019/CHEMBL1961873 Dual specificity protein kinase TTK 2
- 10.6019/CHEMBL1961873 Aurora kinase A 2
- 10.6019/CHEMBL1961873 Aurora kinase B 2
- 10.6019/CHEMBL1961873 Aurora kinase C 2
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase 10 2
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase Nek6 2
- 10.6019/CHEMBL1961873 Serine/threonine-protein kinase Nek2 2
- 10.6019/CHEMBL2007661 Serine/threonine-protein kinase TBK1 2

Data from ChEMBL 36 via Core Engine