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Compound Detail

CHEMBL5169946

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N#Cc1ccc2c(c1)CCC[C@@H]2Nc1ccc2[nH]nc(-c3ccncc3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5169946
Phase Preclinical
Structure Type MOL
InChI Key BVCZJCJOIUJKBF-NRFANRHFSA-N
1
Targets
4
Activities
2
Assay Types
13
PK Parameters
5
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
4.99
ALogP
4
HBA
2
HBD
77.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H19N5
MW 365.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.34

Activity Summary

IC50 3 meas. best 8.96
EC50 1 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 8.96 8.2933 1.1 3
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 EC50 7.16 7.16 70.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 98.67 ng.hr.mL-1 Mus musculus
AUC 544.51 ng.hr.mL-1 Mus musculus
CL 68.4 ml/min Mus musculus
Cmax 340.0 nM Mus musculus
Cmax 470.0 nM Mus musculus
F 112.0 % Mus musculus
MRT 0.8 hr Mus musculus
MRT 2.54 hr Mus musculus
T1/2 0.295 hr Mus musculus
T1/2 0.55 hr Homo sapiens
T1/2 0.7 hr Mus musculus
T1/2 1.5 hr Mus musculus
Tmax 0.5 hr Mus musculus

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 = 1.1 nM 8.96 Inhibition of LRRK2 G2019S mutant (unknown origin) using LRRKtide as substrate p... 37734423
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 3.0 nM 8.52 Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapt... 34992038
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 40.0 nM 7.4 Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta as... 34992038
Leucine-rich repeat serine/threonine-protein kinase 2 EC50 = 70.0 nM 7.16 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 ADMET 18
34992038 10.1016/j.ejmech.2021.114080 Leucine-rich repeat serine/threonine-protein kinase 2 5
34992038 10.1016/j.ejmech.2021.114080 Unchecked 2
37734423 10.1016/j.bmcl.2023.129487 Leucine-rich repeat serine/threonine-protein kinase 2 1
37734423 10.1016/j.bmcl.2023.129487 Unchecked 1

Data from ChEMBL 36 via Core Engine