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Compound Detail

CHEMBL4636064

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CCN1CCN(C(=O)Nc2cc(-c3cn(C4CCOCC4)c4cnccc34)ccn2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4636064
Phase Preclinical
Structure Type MOL
InChI Key SAZIAQSVBIWIDU-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
3
PK Parameters
20
Publications
0
Known Names

Molecular Properties

434.5
MW (Da)
3.62
ALogP
6
HBA
1
HBD
75.5
PSA (Ų)
0.68
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 C24H30N6O2
MW 434.54
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.27

Activity Summary

EC50 2 meas. best 6.68
IC50 1 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 8.21 8.21 6.2 1
Pancreatic beta cell
CHEMBL614780
 EC50 6.68 6.54 210.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1420.08 ng.hr.mL-1 Mus musculus
CL 23.5 mL.min-1.kg-1 Mus musculus
T1/2 6.6 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 6.2 nM 8.21 Inhibition of recombinant human N-terminal GST-tagged DYRK1A (1 to 763 residues)... 32077280
Pancreatic beta cell EC50 = 210.0 nM 6.68 Induction of cell proliferation in human beta cells incubated for 96 hrs by EdU ... 32077280
Pancreatic beta cell EC50 = 400.0 nM 6.4 Induction of cell proliferation in rat beta cells incubated for 96 hrs by EdU in... 32077280

Literature References

PubMed DOI Target Context # Activities
32077280 10.1021/acs.jmedchem.9b01624 Rattus norvegicus 9
32077280 10.1021/acs.jmedchem.9b01624 ADMET 7
32077280 10.1021/acs.jmedchem.9b01624 Pancreatic beta cell 4
33682417 10.1021/acs.jmedchem.0c02050 ADMET 4
32077280 10.1021/acs.jmedchem.9b01624 Mus musculus 4
32077280 10.1021/acs.jmedchem.9b01624 Voltage-gated inwardly rectifying potassium channel KCNH2 2
32077280 10.1021/acs.jmedchem.9b01624 No relevant target 2
32077280 10.1021/acs.jmedchem.9b01624 Cytochrome P450 3A4 2
32077280 10.1021/acs.jmedchem.9b01624 NIH3T3 1
33682417 10.1021/acs.jmedchem.0c02050 Dual specificity protein kinase CLK1/CLK2/CLK4 1
33682417 10.1021/acs.jmedchem.0c02050 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
32077280 10.1021/acs.jmedchem.9b01624 Vascular endothelial growth factor receptor 3 1
32077280 10.1021/acs.jmedchem.9b01624 Dual specificity protein kinase CLK4 1
32077280 10.1021/acs.jmedchem.9b01624 Dual specificity protein kinase CLK2 1
32077280 10.1021/acs.jmedchem.9b01624 Dual specificity protein kinase CLK1 1
32077280 10.1021/acs.jmedchem.9b01624 Receptor-interacting serine/threonine-protein kinase 2 1
32077280 10.1021/acs.jmedchem.9b01624 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
32077280 10.1021/acs.jmedchem.9b01624 TK6 1
32077280 10.1021/acs.jmedchem.9b01624 Cytochrome P450 2D6 1
32077280 10.1021/acs.jmedchem.9b01624 Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine