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Compound Detail

CHEMBL4740518

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Cn1ncc(-c2ccc3cnc(NC(=O)c4cccc(CN5CCCC5)c4)cc3c2)c1CN1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4740518
Phase Preclinical
Structure Type MOL
InChI Key KXSODQSDAXBEHN-UHFFFAOYSA-N
6
Targets
13
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

508.7
MW (Da)
5.47
ALogP
6
HBA
1
HBD
66.3
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H36N6O
MW 508.67
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.21

Activity Summary

EC50 13 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 8.7 8.652 2.0 5
Dual specificity protein kinase CLK2
CHEMBL4225
 EC50 8.7 8.7 2.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 EC50 7.82 7.82 15.0 1
Proto-oncogene Wnt-1
CHEMBL1255129
 EC50 6.72 6.72 189.0 1
Unchecked
CHEMBL612545
 EC50 6.72 6.32 189.2 2
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 5.84 5.84 1445.0 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 = 2.0 nM 8.7 Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su... -
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 = 2.3 nM 8.64 The DYRK1A kinase assa: Briefly, recombinant DYRK1A kinase, ATP and Ser/Thr pept... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 2.3 nM 8.64 Kinase Assay: The DYRKIA kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 2.3 nM 8.64 The DYRKIA kinase assay: The DYRKIA kinase assay was run using the Ser/Thr 18 pe... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 2.3 nM 8.64 DYRKIA Kinase Activity Assay: The DYRKIA kinase assay was run using the Ser/Thr ... -
Dual specificity protein kinase CLK3 EC50 = 15.0 nM 7.82 Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... -
Unchecked EC50 = 189.2 nM 6.72 Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... -
Proto-oncogene Wnt-1 EC50 = 189.0 nM 6.72 The screening assay for Wnt activity: The screening assay for Wnt activity is de... -
Unchecked EC50 = 1189.0 nM 5.92 Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse... -
Glycogen synthase kinase-3 beta EC50 = 1445.0 nM 5.84 GSK3 beta kinase assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr pepti... -
Glycogen synthase kinase-3 beta EC50 = 1445.0 nM 5.84 Kinase Assay: The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte ... -
Glycogen synthase kinase-3 beta EC50 = 1445.0 nM 5.84 The GSK3beta kinase assay: The GSK3β kinase assay is run using the Ser/Thr 09 pe... -

Data from ChEMBL 36 via Core Engine