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Compound Detail

CHEMBL5884745

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CN(C)C1CN(c2cc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4cn3)ccn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5884745
Phase Preclinical
Structure Type MOL
InChI Key SQRPURKNQSVGFB-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
2.43
ALogP
8
HBA
1
HBD
92.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H24N8O
MW 428.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.62

Activity Summary

EC50 8 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 8.92 8.92 1.2 4
Proto-oncogene Wnt-1
CHEMBL1255129
 EC50 7.16 7.16 70.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 6.52 6.52 299.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.2 nM 8.92 The DYRK1A kinase assa: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr pept... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.2 nM 8.92 Kinase Assay: The DYRKIA kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.2 nM 8.92 The DYRKIA kinase assay: The DYRKIA kinase assay was run using the Ser/Thr 18 pe... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.2 nM 8.92 DYRKIA Kinase Activity Assay: The DYRKIA kinase assay was run using the Ser/Thr ... -
Proto-oncogene Wnt-1 EC50 = 70.0 nM 7.16 The screening assay for Wnt activity: The screening assay for Wnt activity is de... -
Glycogen synthase kinase-3 beta EC50 = 299.0 nM 6.52 GSK3 beta kinase assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr pepti... -
Glycogen synthase kinase-3 beta EC50 = 299.0 nM 6.52 Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ... -
Glycogen synthase kinase-3 beta EC50 = 299.0 nM 6.52 The GSK3beta kinase assay: The GSK3β kinase assay is run using the Ser/Thr 09 pe... -

Data from ChEMBL 36 via Core Engine