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Compound Detail

CHEMBL208419

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COc1cc(Nc2ncc3ccn(-c4cccc(-c5nn[nH]n5)c4)c3n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL208419
Phase Preclinical
Structure Type MOL
InChI Key QQUSOIMWYLPTFE-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
3.37
ALogP
10
HBA
2
HBD
124.9
PSA (Ų)
0.39
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N8O3
MW 444.46
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.34

Activity Summary

IC50 1 meas. best 6.94

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Focal adhesion kinase 1
CHEMBL2695
 IC50 6.94 6.94 115.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Focal adhesion kinase 1 IC50 = 115.0 nM 6.94 Inhibition of FAK 16524731

Literature References

PubMed DOI Target Context # Activities
16524731 10.1016/j.bmcl.2006.02.032 Focal adhesion kinase 1 1

Data from ChEMBL 36 via Core Engine