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Compound Detail

CHEMBL5075978

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C[C@@H]1CCCN1c1c(C#N)c2c(N)nc(Nc3cnn(C)c3)nc2n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075978
Phase Preclinical
Structure Type MOL
InChI Key QQIQPTYOVZSTDB-SNVBAGLBSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

351.4
MW (Da)
1.89
ALogP
9
HBA
2
HBD
113.6
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 C17H21N9
MW 351.42
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.84

Activity Summary

IC50 2 meas. best 8.3
Ki 2 meas. best 10.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 Ki 10.0 9.76 0.1 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 8.3 8.26 5.0 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 = 0.1 nM 10.0 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 = 0.3 nM 9.52 Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 5.0 nM 8.3 Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using f... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 6.0 nM 8.22 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