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Compound Detail

CHEMBL4795948

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CC(C)N1CCC(n2cc(C(=O)Nc3cc4cc(-c5cn(C)nn5)ccc4cn3)cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4795948
Phase Preclinical
Structure Type MOL
InChI Key JEOKPZVQCMTZBS-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
3.52
ALogP
8
HBA
1
HBD
93.8
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H28N8O
MW 444.54
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -1.62

Activity Summary

EC50 7 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK2
CHEMBL4225
 EC50 8.7 8.7 2.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 8.52 8.52 3.0 2
Dual specificity protein kinase CLK3
CHEMBL4226
 EC50 7.72 7.72 19.0 1
Unchecked
CHEMBL612545
 EC50 7.49 6.9 32.7 2
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 6.46 6.46 349.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity protein kinase CLK2 EC50 = 2.0 nM 8.7 Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 3.0 nM 8.52 Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 3.0 nM 8.52 Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity protein kinase CLK3 EC50 = 19.0 nM 7.72 Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... -
Unchecked EC50 = 32.7 nM 7.49 Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... -
Glycogen synthase kinase-3 beta EC50 = 349.0 nM 6.46 Kinase Assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are ... -
Unchecked EC50 = 492.0 nM 6.31 Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse... -

Data from ChEMBL 36 via Core Engine