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Compound Detail

CHEMBL4762838

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CN(C)C1CN(c2ncc(C(=O)Nc3cc4cc(-c5cnn(C)c5)ccc4cn3)s2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4762838
Phase Preclinical
Structure Type MOL
InChI Key PBQDCTDKWDPUGH-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

433.5
MW (Da)
3.09
ALogP
8
HBA
1
HBD
79.2
PSA (Ų)
0.52
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 C22H23N7OS
MW 433.54
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.66

Activity Summary

EC50 7 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 8.7 2.0 2
Dual specificity protein kinase CLK2
CHEMBL4225
 EC50 8.7 8.7 2.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 EC50 7.43 7.43 37.0 1
Unchecked
CHEMBL612545
 EC50 7.15 6.515 71.4 2
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 5.76 5.76 1755.0 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 = 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 = 2.0 nM 8.7 Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity protein kinase CLK3 EC50 = 37.0 nM 7.43 Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... -
Unchecked EC50 = 71.4 nM 7.15 Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse... -
Unchecked EC50 = 1319.4 nM 5.88 Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... -
Glycogen synthase kinase-3 beta EC50 = 1755.0 nM 5.76 Kinase Assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are ... -

Data from ChEMBL 36 via Core Engine