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Compound Detail

CHEMBL5070699

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Cc1cn(C)nc1Nc1cc2c(c(N)n1)c(C#N)c(N1CCC[C@H]1C)n2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5070699
Phase Preclinical
Structure Type MOL
InChI Key PQAGIORTHSTASZ-GFCCVEGCSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

364.5
MW (Da)
2.80
ALogP
8
HBA
2
HBD
100.7
PSA (Ų)
0.74
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 C19H24N8
MW 364.46
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 5.89
Ki 2 meas. best 7.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 Ki 7.2 7.16 63.0 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 5.89 5.785 1287.0 2

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 = 63.0 nM 7.2 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 = 75.0 nM 7.12 Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 1287.0 nM 5.89 Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using f... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 2109.0 nM 5.68 Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as s... 34184879

Literature References

PubMed DOI Target Context # Activities
34184879 10.1021/acs.jmedchem.1c00720 Leucine-rich repeat serine/threonine-protein kinase 2 4
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