Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4638292

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1ncc(-c2ccccc2)nc1C(=O)Nc1cnccc1N1CCC(C(=O)O)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4638292
Phase Preclinical
Structure Type MOL
InChI Key HZCOFZVJMJRKIB-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
2.67
ALogP
7
HBA
3
HBD
134.3
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H22N6O3
MW 418.46
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.13

Activity Summary

IC50 5 meas. best 8.22
EC50 3 meas. best 9.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 9.12 9.12 0.8 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL2292
 IC50 8.22 7.4067 6.0 3
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 7.8 7.6 16.0 2
Pancreatic beta cell
CHEMBL614780
 EC50 6.12 5.79 760.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 0.76 nM 9.12 Induction of human Pancreatic beta cell proliferation at 50 mg/kg measured after... 33682417
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 6.0 nM 8.22 Inhibition of DYRK1A (unknown origin) 33682417
Glycogen synthase kinase-3 beta IC50 = 16.0 nM 7.8 Inhibition of human GSK3beta 33682417
Glycogen synthase kinase-3 beta IC50 = 40.0 nM 7.4 Inhibition of recombinant human GSK3beta (1 to 433 residues) expressed in mammal... 32077280
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 100.0 nM 7.0 Inhibition of recombinant human DYRK1A (129 to 509 residues) expressed in mammal... 32077280
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 100.0 nM 7.0 Inhibition of human wild type DYRK1A (M1 to S629) expressed in bacterial system ... 33682417
Pancreatic beta cell EC50 = 760.0 nM 6.12 Induction of cell proliferation in human beta cells incubated for 4 days by EdU ... 32077280
Pancreatic beta cell EC50 = 3500.0 nM 5.46 Induction of cell proliferation in rat beta cells incubated for 4 days by EdU in... 32077280

Literature References

PubMed DOI Target Context # Activities
32077280 10.1021/acs.jmedchem.9b01624 Pancreatic beta cell 4
33682417 10.1021/acs.jmedchem.0c02050 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 2
32077280 10.1021/acs.jmedchem.9b01624 Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
32077280 10.1021/acs.jmedchem.9b01624 Glycogen synthase kinase-3 beta 1
33682417 10.1021/acs.jmedchem.0c02050 Unchecked 1
33682417 10.1021/acs.jmedchem.0c02050 Glycogen synthase kinase-3 beta 1

Data from ChEMBL 36 via Core Engine