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Compound Detail

CHEMBL5091290

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C[C@@H]1CCCN1c1cc2c(N)ncnc2n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5091290
Phase Preclinical
Structure Type MOL
InChI Key HJAJWIUCEYNBJM-MRVPVSSYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

231.3
MW (Da)
1.54
ALogP
5
HBA
1
HBD
60.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H17N5
MW 231.30
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness -0.64

Activity Summary

IC50 2 meas. best 5.2
Ki 2 meas. best 6.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 Ki 6.79 6.575 164.0 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 5.2 5.185 6387.0 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 = 164.0 nM 6.79 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 = 439.0 nM 6.36 Binding affinity to human GST tagged truncated LRRK2 G2019S mutant incubated for... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 6387.0 nM 5.2 Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using f... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 6832.0 nM 5.17 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

Data from ChEMBL 36 via Core Engine