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Compound Detail

CHEMBL4861396

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CN(C)c1ncc(F)c(-c2cnn3ncccc23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4861396
Phase Preclinical
Structure Type MOL
InChI Key ACJFYKQGYMOQEJ-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
10
Publications
0
Known Names

Molecular Properties

258.3
MW (Da)
1.39
ALogP
6
HBA
0
HBD
59.2
PSA (Ų)
0.69
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H11FN6
MW 258.26
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -1.54

Activity Summary

IC50 2 meas. best 7.24
Kd 1 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 Kd 7.92 7.92 12.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 7.24 6.92 57.5 2

Pharmacokinetic Data

Parameter Value Units Species
Ka 4.7 10^6/M/s Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A Kd = 12.0 nM 7.92 Binding affinity to biotinylated DYRK1A (unknown origin) expressed in Escherichi... 34342227
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 57.54 nM 7.24 Displacement of Kinase tracer 236 from biotinylated DYRK1A (unknown origin) expr... 34342227
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 250.0 nM 6.6 Inhibition of human DYRK1A-mediated tau phosphorylation expressed in HEK293 cell... 34342227

Literature References

PubMed DOI Target Context # Activities
34342227 10.1021/acs.jmedchem.1c01115 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 6
34342227 10.1021/acs.jmedchem.1c01115 ADMET 2
34342227 10.1021/acs.jmedchem.1c01115 No relevant target 1
34342227 10.1021/acs.jmedchem.1c01115 Dual specificity tyrosine-phosphorylation-regulated kinase 1B 1
34342227 10.1021/acs.jmedchem.1c01115 Dual specificity tyrosine-phosphorylation-regulated kinase 2 1
34342227 10.1021/acs.jmedchem.1c01115 Dual specificity protein kinase CLK1 1
34342227 10.1021/acs.jmedchem.1c01115 Dual specificity protein kinase CLK2 1
34342227 10.1021/acs.jmedchem.1c01115 Dual specificity protein kinase CLK3 1
34342227 10.1021/acs.jmedchem.1c01115 Cyclin-dependent kinase 2 1
34342227 10.1021/acs.jmedchem.1c01115 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine