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Compound Detail

CHEMBL5770327

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CN(C)C1CN(c2cc(C(=O)Nc3cc4cc(-c5nncs5)ccc4cn3)ccn2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5770327
Phase Preclinical
Structure Type MOL
InChI Key YLJSYUXBKAOSBG-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
3.15
ALogP
8
HBA
1
HBD
87.1
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 C22H21N7OS
MW 431.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.70

Activity Summary

EC50 8 meas. best 8.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 8.85 8.85 1.4 4
Proto-oncogene Wnt-1
CHEMBL1255129
 EC50 6.93 6.93 117.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 6.02 6.02 955.0 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 = 1.4 nM 8.85 The DYRK1A kinase assa: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr pept... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.4 nM 8.85 Kinase Assay: The DYRKIA kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.4 nM 8.85 The DYRKIA kinase assay: The DYRKIA kinase assay was run using the Ser/Thr 18 pe... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.4 nM 8.85 DYRKIA Kinase Activity Assay: The DYRKIA kinase assay was run using the Ser/Thr ... -
Proto-oncogene Wnt-1 EC50 = 117.0 nM 6.93 The screening assay for Wnt activity: The screening assay for Wnt activity is de... -
Glycogen synthase kinase-3 beta EC50 = 955.0 nM 6.02 GSK3 beta kinase assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr pepti... -
Glycogen synthase kinase-3 beta EC50 = 955.0 nM 6.02 Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ... -
Glycogen synthase kinase-3 beta EC50 = 955.0 nM 6.02 The GSK3beta kinase assay: The GSK3β kinase assay is run using the Ser/Thr 09 pe... -

Data from ChEMBL 36 via Core Engine