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Compound Detail

CHEMBL5089152

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Cc1nn(C2CCOC2)cc1Nc1nc(N)c2c(C#N)c(N3CCC[C@H]3C)n(C)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5089152
Phase Preclinical
Structure Type MOL
InChI Key SRCPXFGLZXVTBM-PUODRLBUSA-N
1
Targets
8
Activities
1
Assay Types
2
PK Parameters
2
Publications
0
Known Names

Molecular Properties

421.5
MW (Da)
2.62
ALogP
10
HBA
2
HBD
122.8
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H27N9O
MW 421.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.16

Activity Summary

IC50 8 meas. best 7.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.92 7.24 12.0 8

Pharmacokinetic Data

Parameter Value Units Species
CL 76.67 mL.min-1.kg-1 Homo sapiens
CL 200.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 12.0 nM 7.92 Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using f... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 19.0 nM 7.72 Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as s... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 28.0 nM 7.55 Inhibition of recombinant human GST tagged truncated LRRK2 G2019S mutant using f... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 44.0 nM 7.36 Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as s... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 65.0 nM 7.19 Inhibition of LRRK2-pSer935 in LRRK2 G2019S mutant expressing human HEK293 cells... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 140.0 nM 6.85 Inhibition of LRRK2-pSer935 in LRRK2 WT expressing human HEK293 cells and measur... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 180.0 nM 6.75 Inhibition of LRRK2-pSer935 in LRRK2 G2019S mutant expressing human HEK293 cells... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 260.0 nM 6.58 Inhibition of LRRK2-pSer935 in LRRK2 WT expressing human HEK293 cells and measur... 34184879

Literature References

PubMed DOI Target Context # Activities
34184879 10.1021/acs.jmedchem.1c00720 Leucine-rich repeat serine/threonine-protein kinase 2 8
34184879 10.1021/acs.jmedchem.1c00720 ADMET 6

Data from ChEMBL 36 via Core Engine