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Compound Detail

CHEMBL4746469

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CN1CCC(n2cc(C(=O)Nc3cc4cc(-c5cncc6[nH]ccc56)ccc4cn3)cn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4746469
Phase Preclinical
Structure Type MOL
InChI Key LFPGRXUUHQLPMT-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

451.5
MW (Da)
4.49
ALogP
6
HBA
2
HBD
91.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H25N7O
MW 451.53
Aromatic Rings 5
Heavy Atoms 34
NP-Likeness -0.88

Activity Summary

EC50 7 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity protein kinase CLK2
CHEMBL4225
 EC50 8.7 8.7 2.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 EC50 8.52 8.46 3.0 2
Dual specificity protein kinase CLK3
CHEMBL4226
 EC50 8.15 8.15 7.0 1
Unchecked
CHEMBL612545
 EC50 7.88 7.64 13.3 2
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 5.04 5.04 9071.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 3.0 nM 8.52 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 CLK3 EC50 = 7.0 nM 8.15 Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... -
Unchecked EC50 = 13.3 nM 7.88 Effect on Wnt signaling pathway in human SW480 cells harbouring TCF/LEF lucifera... -
Unchecked EC50 = 40.1 nM 7.4 Inhibition of IL1-beta induced MMP3 expression levels in human chondrocytes asse... -
Glycogen synthase kinase-3 beta EC50 = 9071.0 nM 5.04 Kinase Assay : The GSK3β kinase assay is run using the Ser/Thr 09 peptide Z-lyte... -

Data from ChEMBL 36 via Core Engine