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Compound Detail

CHEMBL5829619

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CN1CCN(C(=O)[C@H]2CC[C@H](C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)CC2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5829619
Phase Preclinical
Structure Type MOL
InChI Key LYTBFSXOMIMCTF-WGSAOQKQSA-N
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

460.6
MW (Da)
3.15
ALogP
6
HBA
1
HBD
83.4
PSA (Ų)
0.65
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H32N6O2
MW 460.58
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.56

Activity Summary

EC50 7 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 3
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 7.16 7.16 69.0 3
Proto-oncogene Wnt-1
CHEMBL1255129
 EC50 5.53 5.53 2949.0 1

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 screening assay for DYRK1A kinase activity : Each compound was dissolved in ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.4 nM 8.85 Kinase Assay: The DYRK1A 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 DYRK1A Kinase Activity Assay: Each compound was dissolved in DMSO as a 10 mM sto... -
Glycogen synthase kinase-3 beta EC50 = 69.0 nM 7.16 The screening for GSK3beta kinase activity: Each compound is dissolved in DMSO a... -
Glycogen synthase kinase-3 beta EC50 = 69.0 nM 7.16 Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ... -
Glycogen synthase kinase-3 beta EC50 = 69.0 nM 7.16 GSK3B Kinase Assay: The GSK3B kinase assay is run using the Ser/Thr 09 peptide Z... -
Proto-oncogene Wnt-1 EC50 = 2949.0 nM 5.53 The screening assay for Wnt activity: The screening assay for Wnt activity is de... -

Data from ChEMBL 36 via Core Engine