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Compound Detail

CHEMBL5979160

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CC(C)N1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5979160
Phase Preclinical
Structure Type MOL
InChI Key LRGIQHCIXRKTHV-UHFFFAOYSA-N
3
Targets
10
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

455.6
MW (Da)
3.81
ALogP
7
HBA
1
HBD
79.2
PSA (Ų)
0.49
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H29N7O
MW 455.57
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.84

Activity Summary

EC50 10 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 8.89 8.852 1.3 5
Proto-oncogene Wnt-1
CHEMBL1255129
 EC50 6.94 6.94 116.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 5.41 5.335 3895.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.3 nM 8.89 The DYRK1A kinase assa: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr pept... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.3 nM 8.89 Kinase Assay: The DYRKIA kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.3 nM 8.89 The DYRKIA kinase assay: The DYRKIA kinase assay was run using the Ser/Thr 18 pe... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.3 nM 8.89 DYRKIA Kinase Activity Assay: The DYRKIA kinase assay was run using the Ser/Thr ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 2.0 nM 8.7 Kinase Assay: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr peptide 18 wer... -
Proto-oncogene Wnt-1 EC50 = 116.0 nM 6.94 The screening assay for Wnt activity: The screening assay for Wnt activity is de... -
Glycogen synthase kinase-3 beta EC50 = 3895.0 nM 5.41 GSK3 beta kinase assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr pepti... -
Glycogen synthase kinase-3 beta EC50 = 3895.0 nM 5.41 Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ... -
Glycogen synthase kinase-3 beta EC50 = 3895.0 nM 5.41 The GSK3beta kinase assay: The GSK3β kinase assay is run using the Ser/Thr 09 pe... -
Glycogen synthase kinase-3 beta EC50 = 7707.0 nM 5.11 Fluorescence Resonance Energy Transfer (FRET) Assay: Briefly, recombinant GSK3β ... -

Data from ChEMBL 36 via Core Engine