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

CHEMBL5083563

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
Cc1nn(C)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5083563
Phase Preclinical
Structure Type MOL
InChI Key HZCHVYOFMPDLIU-SNVBAGLBSA-N
1
Targets
6
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
2.20
ALogP
9
HBA
2
HBD
113.6
PSA (Ų)
0.73
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H23N9
MW 365.45
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.59

Activity Summary

IC50 4 meas. best 7.52
Ki 2 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 Ki 9.0 8.85 1.0 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.52 7.145 30.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 70.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucine-rich repeat serine/threonine-protein kinase 2 Ki = 1.0 nM 9.0 Binding affinity to human LRRK2 WT incubated for 2 hrs by TR-FRET based Lanthasc... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 Ki = 2.0 nM 8.7 Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 30.0 nM 7.52 Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using f... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 38.0 nM 7.42 Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as s... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 120.0 nM 6.92 Inhibition of LRRK2-pSer935 in LRRK2 G2019S mutant expressing human HEK293 cells... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 190.0 nM 6.72 Inhibition of LRRK2-pSer935 in LRRK2 WT expressing human HEK293 cells and measur... 34184879

Literature References

PubMed DOI Target Context # Activities
34184879 10.1021/acs.jmedchem.1c00720 Leucine-rich repeat serine/threonine-protein kinase 2 6
34184879 10.1021/acs.jmedchem.1c00720 ADMET 3
34184879 10.1021/acs.jmedchem.1c00720 NUAK family SNF1-like kinase 1 1
34184879 10.1021/acs.jmedchem.1c00720 Proto-oncogene tyrosine-protein kinase receptor Ret 1

Data from ChEMBL 36 via Core Engine