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Compound Detail

CHEMBL5182980

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N#Cc1ccc(Nc2ccc3[nH]nc(-c4ccncc4)c3c2)c([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5182980
Phase Preclinical
Structure Type MOL
InChI Key GSPRDGGZFQZUBY-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
4.15
ALogP
6
HBA
2
HBD
120.5
PSA (Ų)
0.42
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12N6O2
MW 356.35
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.98

Activity Summary

IC50 2 meas. best 8.21
EC50 1 meas. best 5.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 8.21 7.925 6.2 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 EC50 5.85 5.85 1400.0 1

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 = 6.2 nM 8.21 Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapt... 34992038
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 23.0 nM 7.64 Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta as... 34992038
Leucine-rich repeat serine/threonine-protein kinase 2 EC50 = 1400.0 nM 5.85 Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) tran... 34992038

Literature References

PubMed DOI Target Context # Activities
34992038 10.1016/j.ejmech.2021.114080 Leucine-rich repeat serine/threonine-protein kinase 2 11
34992038 10.1016/j.ejmech.2021.114080 Unchecked 6
34992038 10.1016/j.ejmech.2021.114080 Tyrosine-protein kinase JAK2 3
34992038 10.1016/j.ejmech.2021.114080 Cyclin-dependent kinase 5/CDK5 activator 1 2
34992038 10.1016/j.ejmech.2021.114080 Testis-specific serine/threonine-protein kinase 1 1
34992038 10.1016/j.ejmech.2021.114080 CDK2/Cyclin A1 1
34992038 10.1016/j.ejmech.2021.114080 Mitogen-activated protein kinase kinase kinase kinase 4 1
34992038 10.1016/j.ejmech.2021.114080 Dual specificity protein kinase CLK4 1
34992038 10.1016/j.ejmech.2021.114080 Calcium/calmodulin-dependent protein kinase type II subunit gamma 1
34992038 10.1016/j.ejmech.2021.114080 Serine/threonine-protein kinase TAO2 1
34992038 10.1016/j.ejmech.2021.114080 CDK2/Cyclin A2 1
34992038 10.1016/j.ejmech.2021.114080 Dual specificity mitogen-activated protein kinase kinase 4 1
34992038 10.1016/j.ejmech.2021.114080 MAP/microtubule affinity-regulating kinase 3 1
34992038 10.1016/j.ejmech.2021.114080 AP2-associated protein kinase 1 1
34992038 10.1016/j.ejmech.2021.114080 Tyrosine-protein kinase JAK1 1
34992038 10.1016/j.ejmech.2021.114080 Serine/threonine-protein kinase D3 1
34992038 10.1016/j.ejmech.2021.114080 Serine/threonine-protein kinase 17B 1
34992038 10.1016/j.ejmech.2021.114080 Serine/threonine-protein kinase D1 1
34992038 10.1016/j.ejmech.2021.114080 Serine/threonine-protein kinase D2 1
34992038 10.1016/j.ejmech.2021.114080 Dual specificity protein kinase TTK 1

Data from ChEMBL 36 via Core Engine