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Compound Detail

CHEMBL4756656

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Cn1cc(-c2cc3c(C(=O)Nc4ccc(OCCN5CCCC5)cc4)n[nH]c3cc2F)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4756656
Phase Preclinical
Structure Type MOL
InChI Key HBPHUHXCYJECEF-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

448.5
MW (Da)
3.83
ALogP
6
HBA
2
HBD
88.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H25FN6O2
MW 448.50
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -2.08

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 9.0 9.0 1.0 1
Glycogen synthase kinase-3 beta
CHEMBL262
 EC50 7.42 7.42 38.0 1
Dual specificity protein kinase CLK3
CHEMBL4226
 EC50 7.0 7.0 101.0 1
Unchecked
CHEMBL612545
 EC50 6.5 6.01 314.8 2

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 protein kinase CLK2 EC50 = 1.0 nM 9.0 Inhibition of recombinant CLK2 (unknown origin) using Ser/Thr 6 peptide as subst... -
Dual specificity tyrosine-phosphorylation-regulated kinase 1A EC50 = 1.0 nM 9.0 Kinase Assay: DYRK1A: Each compound was dissolved in DMSO as a 10 mM stock and u... -
Glycogen synthase kinase-3 beta EC50 = 38.0 nM 7.42 Kinase Assay: GSK3β: Each compound is dissolved in DMSO as a 10 mM stock and use... -
Dual specificity protein kinase CLK3 EC50 = 101.0 nM 7.0 Inhibition of recombinant CLK3 (unknown origin) using Ser/Thr 18 peptide as subs... -
Unchecked EC50 = 314.8 nM 6.5 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... -

Data from ChEMBL 36 via Core Engine