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Compound Detail

CHEMBL563560

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Cn1cc(C2=C(c3nn(CCn4ccnc4)c4ncccc34)C(=O)NC2=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL563560
Phase Preclinical
Structure Type MOL
InChI Key RGWHOJFTCGCLER-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

437.5
MW (Da)
2.39
ALogP
8
HBA
1
HBD
99.6
PSA (Ų)
0.43
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 C24H19N7O2
MW 437.46
Aromatic Rings 5
Heavy Atoms 33
NP-Likeness -1.09

Activity Summary

IC50 2 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.09 6.09 810.0 1
Unchecked
CHEMBL612545
 IC50 5.04 5.04 9100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 810.0 nM 6.09 Inhibition of recombinant GST-tagged GSK-3beta (unknown origin) expressed in Esc... 23994329
Unchecked IC50 = 9100.0 nM 5.04 Inhibition of PKC by PegTag assay 19447039

Literature References

PubMed DOI Target Context # Activities
23994329 10.1016/j.ejmech.2013.07.046 Glycogen synthase kinase-3 beta 2
19447039 10.1016/j.bmc.2009.04.043 K562 1
19447039 10.1016/j.bmc.2009.04.043 A549 1
19447039 10.1016/j.bmc.2009.04.043 NON-PROTEIN TARGET 1
19447039 10.1016/j.bmc.2009.04.043 KB 1
19447039 10.1016/j.bmc.2009.04.043 SMMC-7721 1
19447039 10.1016/j.bmc.2009.04.043 Unchecked 1
23994329 10.1016/j.ejmech.2013.07.046 Mitogen-activated protein kinase 3 1
23994329 10.1016/j.ejmech.2013.07.046 Dual specificity mitogen-activated protein kinase kinase 1 1
23994329 10.1016/j.ejmech.2013.07.046 Aurora kinase A 1
23994329 10.1016/j.ejmech.2013.07.046 Inhibitor of nuclear factor kappa-B kinase subunit beta 1
23994329 10.1016/j.ejmech.2013.07.046 Protein kinase C epsilon type 1

Data from ChEMBL 36 via Core Engine