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Compound Detail

CHEMBL4787749

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Cc1nnc(C(=O)Nc2cc3cc(-c4cncn4C)ccc3cn2)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4787749
Phase Preclinical
Structure Type MOL
InChI Key NAOVCAHEQVBBEV-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
3.05
ALogP
7
HBA
1
HBD
85.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N6OS
MW 350.41
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.38

Activity Summary

EC50 7 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 8.4 8.4 4.0 2
Dual specificity protein kinase CLK2
CHEMBL4225
 EC50 8.22 8.22 6.0 1
Unchecked
CHEMBL612545
 EC50 7.15 6.435 71.5 2
Dual specificity protein kinase CLK3
CHEMBL4226
 EC50 6.75 6.75 177.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 5.85 5.85 1415.0 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 = 4.0 nM 8.4 Inhibition of recombinant DYRK1A (unknown origin) using Ser/Thr 18 peptide as su... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 4.0 nM 8.4 Kinase Assay: The DYRK1A kinase assay was run using the Ser/Thr 18 peptide Z-lyt... -
Dual specificity protein kinase CLK2 EC50 = 6.0 nM 8.22 Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst... -
Unchecked EC50 = 71.5 nM 7.15 Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse... -
Dual specificity protein kinase CLK3 EC50 = 177.0 nM 6.75 Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... -
Glycogen synthase kinase-3 beta EC50 = 1415.0 nM 5.85 Kinase Assay: Briefly, recombinant GSK3β kinase, ATP and Ser/Thr peptide 09 are ... -
Unchecked EC50 = 1890.5 nM 5.72 Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... -

Data from ChEMBL 36 via Core Engine