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Compound Detail

CHEMBL204686

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COc1cc(Nc2ncc3ccn(-c4cccc(CCC(=O)NCCN(C)C)c4)c3n2)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL204686
Phase Preclinical
Structure Type MOL
InChI Key ZQIBEDNSJLQSCA-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

518.6
MW (Da)
3.80
ALogP
9
HBA
2
HBD
102.8
PSA (Ų)
0.29
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N6O4
MW 518.62
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.11

Activity Summary

IC50 1 meas. best 6.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Focal adhesion kinase 1
CHEMBL2695
 IC50 6.63 6.63 236.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Focal adhesion kinase 1 IC50 = 236.0 nM 6.63 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