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Compound Detail

CHEMBL323657

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O=C1Cc2c([nH]c3ccc(Br)cc23)-c2sccc2N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL323657
Phase Preclinical
Structure Type MOL
InChI Key XLKHCIUFNPNLIE-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

333.2
MW (Da)
4.15
ALogP
2
HBA
2
HBD
44.9
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H9BrN2OS
MW 333.21
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.56

Activity Summary

IC50 11 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.92 5.9067 120.0 3
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 6.92 6.92 120.0 2
Glycogen synthase kinase-3 beta
CHEMBL3669
 IC50 6.92 6.92 120.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 6.22 6.22 600.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 6.22 6.22 599.8 3
Unchecked
CHEMBL612545
 IC50 5.4 5.4 4000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 119.95 nM 6.92 Inhibitory activity against glycogen synthase kinase-3 beta purified from insect... 14695817
Glycogen synthase kinase-3 beta IC50 = 120.0 nM 6.92 Inhibition of human glycogen synthase kinase-3 beta 14698171
Glycogen synthase kinase-3 beta IC50 = 120.0 nM 6.92 Inhibition of rat GSK3beta expressed in Sf9 cells incubated for 30 mins using GS... 28803677
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 120.0 nM 6.92 Inhibition of CDK5/p25 (unknown origin) 33901899
Cyclin-dependent kinase 1/cyclin B IC50 = 599.79 nM 6.22 Inhibitory activity against cyclin dependent kinase 1-cyclinB extracted from M p... 14695817
Cyclin-dependent kinase 1/cyclin B IC50 = 600.0 nM 6.22 Inhibition of human cyclin-dependent kinase 1-cyclin B 14698171
Cyclin-dependent kinase 1/cyclin B1 IC50 = 600.0 nM 6.22 Inhibition of GST-tagged CDK1/cyclin B (unknown origin) expressed in Escherichia... 28803677
Cyclin-dependent kinase 1/cyclin B IC50 = 600.0 nM 6.22 Inhibition of CDK1/Cyclin B (unknown origin) in presence of gamma32P-ATP by scin... 33901899
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 3999.45 nM 5.4 Inhibitory activity against cyclin-dependent kinase 5/p25 14695817
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 4000.0 nM 5.4 Inhibition of human Cyclin-dependent kinase 5-p35nck5a 14698171
Unchecked IC50 = 4000.0 nM 5.4 Inhibition of rabbit muscle GSK3beta in presence of gamma32P-ATP 33901899

Literature References

PubMed DOI Target Context # Activities
33901899 10.1016/j.ejmech.2021.113445 Unchecked 2
14695817 10.1021/jm0308904 Cyclin-dependent kinase 1/cyclin B 1
14695817 10.1021/jm0308904 Cyclin-dependent kinase 5/CDK5 activator 1 1
14695817 10.1021/jm0308904 Glycogen synthase kinase-3 beta 1
14698171 10.1016/j.bmcl.2003.10.062 Cyclin-dependent kinase 1/cyclin B 1
14698171 10.1016/j.bmcl.2003.10.062 Cyclin-dependent kinase 5/CDK5 activator 1 1
14698171 10.1016/j.bmcl.2003.10.062 Glycogen synthase kinase-3 beta 1
14698171 10.1016/j.bmcl.2003.10.062 Unchecked 1
28803677 10.1016/j.ejmech.2017.07.042 Unchecked 1
28803677 10.1016/j.ejmech.2017.07.042 Cyclin-dependent kinase 1/cyclin B1 1
28803677 10.1016/j.ejmech.2017.07.042 Glycogen synthase kinase-3 beta 1
33901899 10.1016/j.ejmech.2021.113445 Cyclin-dependent kinase 1/cyclin B 1
33901899 10.1016/j.ejmech.2021.113445 Cyclin-dependent kinase 5/CDK5 activator 1 1

Data from ChEMBL 36 via Core Engine