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Compound Detail

CHEMBL270265

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CCCC1=C(c2nnc(C)o2)C(c2cccc(C#N)c2Br)c2c[nH]nc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270265
Phase Preclinical
Structure Type MOL
InChI Key NPHGELZIWQMSNM-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

425.3
MW (Da)
4.50
ALogP
6
HBA
2
HBD
103.4
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H17BrN6O
MW 425.29
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.25

Activity Summary

IC50 1 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 9.15 9.15 0.7 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 0.7 nM 9.15 Inhibition of human GSK3-beta 18006321

Literature References

PubMed DOI Target Context # Activities
18006321 10.1016/j.bmc.2007.10.047 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine