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Compound Detail

CHEMBL5073900

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Cc1n[nH]cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5073900
Phase Preclinical
Structure Type MOL
InChI Key DBXRXXABELOQNQ-SECBINFHSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
2.19
ALogP
8
HBA
3
HBD
124.5
PSA (Ų)
0.66
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 C17H21N9
MW 351.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.57

Activity Summary

IC50 2 meas. best 7.57
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 7.57 7.475 27.0 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 = 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 = 27.0 nM 7.57 Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using f... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 42.0 nM 7.38 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