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Compound Detail

CHEMBL4780597

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Cn1cncc1-c1ccc2cnc(NC(=O)c3ccnc(N4CC(N)C4)c3)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4780597
Phase Preclinical
Structure Type MOL
InChI Key NQRNCMCZKKSTEC-UHFFFAOYSA-N
6
Targets
12
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

399.5
MW (Da)
2.43
ALogP
7
HBA
2
HBD
102.0
PSA (Ų)
0.55
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 C22H21N7O
MW 399.46
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.14

Activity Summary

EC50 12 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 8.912 1.0 5
Dual specificity protein kinase CLK2
CHEMBL4225
 EC50 8.7 8.7 2.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 EC50 7.96 7.96 11.0 1
Unchecked
CHEMBL612545
 EC50 7.25 7.25 56.9 1
Proto-oncogene Wnt-1
CHEMBL1255129
 EC50 7.24 7.24 57.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 5.6 5.6 2498.0 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 = 1.3 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 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 = 11.0 nM 7.96 Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... -
Unchecked EC50 = 56.9 nM 7.25 Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... -
Proto-oncogene Wnt-1 EC50 = 57.0 nM 7.24 The screening assay for Wnt activity: The screening assay for Wnt activity is de... -
Glycogen synthase kinase-3 beta EC50 = 2498.0 nM 5.6 GSK3 beta kinase assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr pepti... -
Glycogen synthase kinase-3 beta EC50 = 2498.0 nM 5.6 Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ... -
Glycogen synthase kinase-3 beta EC50 = 2498.0 nM 5.6 The GSK3beta kinase assay: The GSK3β kinase assay is run using the Ser/Thr 09 pe... -

Data from ChEMBL 36 via Core Engine