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Compound Detail

CHEMBL4754087

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CC(C)n1cc(C(=O)Nc2cc3cc(-c4cncn4C(C)C)ccc3cn2)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4754087
Phase Preclinical
Structure Type MOL
InChI Key SOKCEAXUEAIORP-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
4.71
ALogP
6
HBA
1
HBD
77.6
PSA (Ų)
0.54
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 C22H24N6O
MW 388.48
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.30

Activity Summary

EC50 7 meas. best 8.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 8.34 7.64 4.6 2
Dual specificity protein kinase CLK2
CHEMBL4225
 EC50 8.15 8.15 7.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 8.05 8.05 9.0 2
Dual specificity protein kinase CLK3
CHEMBL4226
 EC50 7.64 7.64 23.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 5.15 5.15 7080.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 4.6 nM 8.34 Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse... -
Dual specificity protein kinase CLK2 EC50 = 7.0 nM 8.15 Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 9.0 nM 8.05 Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 9.0 nM 8.05 Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity protein kinase CLK3 EC50 = 23.0 nM 7.64 Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... -
Unchecked EC50 = 114.6 nM 6.94 Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... -
Glycogen synthase kinase-3 beta EC50 = 7080.0 nM 5.15 Kinase Assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are ... -

Data from ChEMBL 36 via Core Engine