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Compound Detail

CHEMBL4748909

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CN1CCC2(CC1)CN(c1cc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)ccn1)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4748909
Phase Preclinical
Structure Type MOL
InChI Key UZWBTUJSENOMKN-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

467.6
MW (Da)
3.81
ALogP
7
HBA
1
HBD
79.2
PSA (Ų)
0.49
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 C27H29N7O
MW 467.58
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.40

Activity Summary

EC50 13 meas. best 9.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 9.15 9.12 0.7 5
Dual specificity protein kinase CLK2
CHEMBL4225
 EC50 9.0 9.0 1.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 EC50 7.8 7.8 16.0 1
Proto-oncogene Wnt-1
CHEMBL1255129
 EC50 7.44 7.44 36.0 1
Unchecked
CHEMBL612545
 EC50 7.44 6.48 36.3 2
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 5.2 5.2 6272.0 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 = 0.7 nM 9.15 The DYRK1A kinase assa: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr pept... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 0.7 nM 9.15 Kinase Assay: The DYRKIA kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 0.7 nM 9.15 The DYRKIA kinase assay: The DYRKIA kinase assay was run using the Ser/Thr 18 pe... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 0.7 nM 9.15 DYRKIA Kinase Activity Assay: The DYRKIA kinase assay was run using the Ser/Thr ... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.0 nM 9.0 Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su... -
Dual specificity protein kinase CLK2 EC50 = 1.0 nM 9.0 Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst... -
Dual specificity protein kinase CLK3 EC50 = 16.0 nM 7.8 Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... -
Unchecked EC50 = 36.3 nM 7.44 Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... -
Proto-oncogene Wnt-1 EC50 = 36.0 nM 7.44 The screening assay for Wnt activity: The screening assay for Wnt activity is de... -
Unchecked EC50 = 2997.0 nM 5.52 Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse... -
Glycogen synthase kinase-3 beta EC50 = 6272.0 nM 5.2 GSK3 beta kinase assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr pepti... -
Glycogen synthase kinase-3 beta EC50 = 6272.0 nM 5.2 Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ... -
Glycogen synthase kinase-3 beta EC50 = 6272.0 nM 5.2 The GSK3beta kinase assay: The GSK3β kinase assay is run using the Ser/Thr 09 pe... -

Data from ChEMBL 36 via Core Engine