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Compound Detail

CHEMBL5073457

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C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3ccn(C)n3)cc2n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5073457
Phase Preclinical
Structure Type MOL
InChI Key AHGYJAJOWBWPKC-LLVKDONJSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

350.4
MW (Da)
2.49
ALogP
8
HBA
2
HBD
100.7
PSA (Ų)
0.75
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 C18H22N8
MW 350.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.37

Activity Summary

IC50 2 meas. best 6.69
Ki 2 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 Ki 8.22 8.055 6.0 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 6.69 6.66 206.0 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 = 6.0 nM 8.22 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 = 13.0 nM 7.89 Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 206.0 nM 6.69 Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using f... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 234.0 nM 6.63 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