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Compound Detail

CHEMBL5089934

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C#Cc1ccc2c(c1)[nH]c1ncnc(N(C)[C@H]3CCCN(CCC#N)C3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089934
Phase Preclinical
Structure Type MOL
InChI Key VYWVFPWNSYBICQ-INIZCTEOSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

358.4
MW (Da)
2.91
ALogP
5
HBA
1
HBD
71.8
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H22N6
MW 358.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.41

Activity Summary

IC50 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 8.22 8.21 6.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 6.0 nM 8.22 Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE a... 34213342
Glycogen synthase kinase-3 beta IC50 = 6.31 nM 8.2 Inhibition of recombinant human GSK-3-beta using YRRAAVPPSPSLSRHSSPHQ(pS)EDEEE a... 34213342

Literature References

PubMed DOI Target Context # Activities
34213342 10.1021/acs.jmedchem.0c02146 Glycogen synthase kinase-3 beta 4
34213342 10.1021/acs.jmedchem.0c02146 SH-SY5Y 2
34213342 10.1021/acs.jmedchem.0c02146 Glycogen synthase kinase-3 2
34213342 10.1021/acs.jmedchem.0c02146 Tyrosine-protein kinase Fyn 1
34213342 10.1021/acs.jmedchem.0c02146 Vascular endothelial growth factor receptor 2 1
34213342 10.1021/acs.jmedchem.0c02146 Serine/threonine-protein kinase 10 1
34213342 10.1021/acs.jmedchem.0c02146 Tyrosine-protein kinase Lyn 1
34213342 10.1021/acs.jmedchem.0c02146 Mitogen-activated protein kinase kinase kinase 9 1
34213342 10.1021/acs.jmedchem.0c02146 Ribosomal protein S6 kinase alpha-4 1
34213342 10.1021/acs.jmedchem.0c02146 Serine/threonine-protein kinase pim-1 1
34213342 10.1021/acs.jmedchem.0c02146 Ribosomal protein S6 kinase alpha-1 1

Data from ChEMBL 36 via Core Engine