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Compound Detail

CHEMBL38425

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CCN1CCC(CC(=O)Nc2n[nH]c3nnc(-c4cccc(F)c4F)cc23)CC1

Basic Information

ChEMBL ID CHEMBL38425
Phase Preclinical
Structure Type MOL
InChI Key OGFGCRFMUGVFGM-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
3.36
ALogP
5
HBA
2
HBD
86.8
PSA (Ų)
0.69
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 C20H22F2N6O
MW 400.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.74

Activity Summary

IC50 2 meas. best 9.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
IC50 9.72 9.72 0.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.19 nM 9.72 Inhibition of GSK3 17707953
Unchecked IC50 = 0.1905 nM 9.72 Inhibition of GSK3 17707953

Literature References

PubMed DOI Target Context # Activities
12699760 10.1016/s0960-894x(03)00135-5 Cyclin-dependent kinase 2 2
17707953 10.1016/j.ejmech.2007.06.016 Unchecked 2
12699760 10.1016/s0960-894x(03)00135-5 Glycogen synthase kinase-3 alpha 1

Data from ChEMBL 36 via Core Engine