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Compound Detail

CHEMBL4797241

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CC(C)Nc1cncc(-c2ccc3cnc(NC(=O)c4cccc(C5CCN(C)CC5)c4)cc3c2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4797241
Phase Preclinical
Structure Type MOL
InChI Key AZVGDWMIWNETNG-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

480.6
MW (Da)
5.57
ALogP
6
HBA
2
HBD
83.0
PSA (Ų)
0.38
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H32N6O
MW 480.62
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.99

Activity Summary

EC50 7 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 9.0 1.0 2
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 6.88 6.2 132.3 2
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 5.18 5.18 6554.0 1

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 = 1.0 nM 9.0 Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
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 = 132.3 nM 6.88 Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... -
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 = 6554.0 nM 5.18 Kinase Assay : The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte... -

Data from ChEMBL 36 via Core Engine