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Compound Detail

CHEMBL220929

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CCCOC1CN(C)CCN1c1ccc(Nc2nnc3cc(-c4c(C)cccc4C)cc(C)c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL220929
Phase Preclinical
Structure Type MOL
InChI Key FBTDGBLSXBQYMX-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

496.7
MW (Da)
5.87
ALogP
7
HBA
1
HBD
66.4
PSA (Ų)
0.34
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 C30H36N6O
MW 496.66
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -0.88

Activity Summary

IC50 1 meas. best 7.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 7.44 7.44 36.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Proto-oncogene tyrosine-protein kinase Src IC50 = 36.0 nM 7.44 Inhibition of human recombinant Src kinase 16931012

Literature References

PubMed DOI Target Context # Activities
16931012 10.1016/j.bmcl.2006.08.035 Proto-oncogene tyrosine-protein kinase Src 1

Data from ChEMBL 36 via Core Engine