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Compound Detail

CHEMBL5169393

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

Basic Information

ChEMBL ID CHEMBL5169393
Phase Preclinical
Structure Type MOL
InChI Key PKFBFGKCNDVUJU-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

336.4
MW (Da)
4.11
ALogP
5
HBA
2
HBD
101.2
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H12N6
MW 336.36
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.71

Activity Summary

IC50 2 meas. best 8.22
EC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 8.22 7.845 6.0 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 EC50 6.43 6.43 370.0 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 = 6.0 nM 8.22 Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapt... 34992038
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 34.0 nM 7.47 Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta as... 34992038
Leucine-rich repeat serine/threonine-protein kinase 2 EC50 = 370.0 nM 6.43 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 7
34992038 10.1016/j.ejmech.2021.114080 Cyclin-dependent kinase 5/CDK5 activator 1 2
34992038 10.1016/j.ejmech.2021.114080 NUAK family SNF1-like kinase 2 1
34992038 10.1016/j.ejmech.2021.114080 Serine/threonine-protein kinase 3 1
34992038 10.1016/j.ejmech.2021.114080 Serine/threonine-protein kinase MARK2 1
34992038 10.1016/j.ejmech.2021.114080 MAP/microtubule affinity-regulating kinase 4 1
34992038 10.1016/j.ejmech.2021.114080 CDK2/Cyclin O 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 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 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