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Compound Detail

CHEMBL4758853

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Cn1cncc1-c1ccc2cnc(NC(=O)c3ccnc(N4CCN(C5CC5)CC4)c3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4758853
Phase Preclinical
Structure Type MOL
InChI Key JMMFCWMGIQZGQW-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

453.6
MW (Da)
3.57
ALogP
7
HBA
1
HBD
79.2
PSA (Ų)
0.50
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 C26H27N7O
MW 453.55
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -1.35

Activity Summary

EC50 13 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 9.0 8.968 1.0 5
Dual specificity protein kinase CLK2
CHEMBL4225
 EC50 8.7 8.7 2.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 EC50 7.75 7.75 18.0 1
Proto-oncogene Wnt-1
CHEMBL1255129
 EC50 7.03 7.03 93.0 1
Unchecked
CHEMBL612545
 EC50 7.03 6.275 92.6 2
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 5.73 5.73 1853.0 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 = 1.0 nM 9.0 Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.1 nM 8.96 The DYRK1A kinase assa: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr pept... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.1 nM 8.96 Kinase Assay: The DYRKIA kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.1 nM 8.96 The DYRKIA kinase assay: The DYRKIA kinase assay was run using the Ser/Thr 18 pe... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.1 nM 8.96 DYRKIA Kinase Activity Assay: The DYRKIA kinase assay was run using the Ser/Thr ... -
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 protein kinase CLK3 EC50 = 18.0 nM 7.75 Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... -
Unchecked EC50 = 92.6 nM 7.03 Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... -
Proto-oncogene Wnt-1 EC50 = 93.0 nM 7.03 The screening assay for Wnt activity: The screening assay for Wnt activity is de... -
Glycogen synthase kinase-3 beta EC50 = 1853.0 nM 5.73 GSK3 beta kinase assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr pepti... -
Glycogen synthase kinase-3 beta EC50 = 1853.0 nM 5.73 Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ... -
Glycogen synthase kinase-3 beta EC50 = 1853.0 nM 5.73 The GSK3beta kinase assay: The GSK3β kinase assay is run using the Ser/Thr 09 pe... -
Unchecked EC50 = 2997.0 nM 5.52 Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse... -

Data from ChEMBL 36 via Core Engine