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Compound Detail

CHEMBL5201248

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Cc1cc(-c2n[nH]c3ccc(N[C@@H]4CCCc5cc(C#N)ccc54)cc23)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5201248
Phase Preclinical
Structure Type MOL
InChI Key DPNPYGJVEWBPON-JOCHJYFZSA-N
1
Targets
2
Activities
2
Assay Types
13
PK Parameters
20
Publications
0
Known Names

Molecular Properties

379.5
MW (Da)
5.29
ALogP
4
HBA
2
HBD
77.4
PSA (Ų)
0.51
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21N5
MW 379.47
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.34

Activity Summary

EC50 1 meas. best 7.4
IC50 1 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.85 7.85 14.0 1
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 EC50 7.4 7.4 40.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 60.72 ng.hr.mL-1 Mus musculus
AUC 402.24 ng.hr.mL-1 Mus musculus
CL 65.11 ml/min Mus musculus
Cmax 310.0 nM Mus musculus
Cmax 390.0 nM Mus musculus
F 77.0 % Mus musculus
MRT 0.51 hr Mus musculus
MRT 2.7 hr Mus musculus
T1/2 0.2133 hr Mus musculus
T1/2 0.3667 hr Homo sapiens
T1/2 0.4 hr Mus musculus
T1/2 1.78 hr Mus musculus
Tmax 50.0 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 = 14.0 nM 7.85 Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta as... 34992038
Leucine-rich repeat serine/threonine-protein kinase 2 EC50 = 40.0 nM 7.4 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 15
34992038 10.1016/j.ejmech.2021.114080 Unchecked 11
34992038 10.1016/j.ejmech.2021.114080 ALK tyrosine kinase receptor 3
34992038 10.1016/j.ejmech.2021.114080 Dual specificity protein kinase CLK4 1
34992038 10.1016/j.ejmech.2021.114080 Mitogen-activated protein kinase 8 1
34992038 10.1016/j.ejmech.2021.114080 Serine/threonine-protein kinase TAO1 1
34992038 10.1016/j.ejmech.2021.114080 Aurora kinase B 1
34992038 10.1016/j.ejmech.2021.114080 Receptor-type tyrosine-protein kinase FLT3 1
34992038 10.1016/j.ejmech.2021.114080 Serine/threonine-protein kinase PLK4 1
34992038 10.1016/j.ejmech.2021.114080 Serine/threonine-protein kinase D1 1
34992038 10.1016/j.ejmech.2021.114080 High affinity nerve growth factor receptor 1
34992038 10.1016/j.ejmech.2021.114080 Serine/threonine-protein kinase 17A 1
34992038 10.1016/j.ejmech.2021.114080 Leukocyte tyrosine kinase receptor 1
34992038 10.1016/j.ejmech.2021.114080 Dual specificity protein kinase TTK 1
34992038 10.1016/j.ejmech.2021.114080 BDNF/NT-3 growth factors receptor 1
34992038 10.1016/j.ejmech.2021.114080 NT-3 growth factor receptor 1
34992038 10.1016/j.ejmech.2021.114080 NUAK family SNF1-like kinase 1 1
34992038 10.1016/j.ejmech.2021.114080 Tyrosine-protein kinase JAK2 1
34992038 10.1016/j.ejmech.2021.114080 AP2-associated protein kinase 1 1

Data from ChEMBL 36 via Core Engine