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Compound Detail

CHEMBL5087055

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Cc1c(Nc2nc(N)c3c(C#N)c(N4CCC[C@H]4C)n(C)c3n2)cnn1[C@@H]1CCOC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5087055
Phase Preclinical
Structure Type MOL
InChI Key QSDVZPULRUJSBC-TZMCWYRMSA-N
6
Targets
13
Activities
2
Assay Types
7
PK Parameters
8
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 -1.35

Activity Summary

IC50 8 meas. best 7.96
Kd 5 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 Kd 8.43 8.42 3.7 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL2010622
 IC50 7.96 7.88 11.0 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.92 7.328 12.0 5
Unchecked
CHEMBL612545
 Kd 6.72 6.72 190.0 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
 Kd 6.33 6.33 470.0 1
Phosphatidylinositol 4-kinase beta
CHEMBL3268
 Kd 6.07 6.07 850.0 1
Mitogen-activated protein kinase kinase kinase 1
CHEMBL3956
 IC50 5.96 5.96 1100.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 28.33 mL.min-1.kg-1 Homo sapiens
CL 158.33 mL.min-1.kg-1 Rattus norvegicus
CL 36.67 mL.min-1.kg-1 Canis lupus familiaris
F 5.0 % Rattus norvegicus
F 25.0 % Canis lupus familiaris
T1/2 0.1 hr Rattus norvegicus
T1/2 0.5 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucine-rich repeat serine/threonine-protein kinase 2 Kd = 3.7 nM 8.43 Binding affinity to human LRRK2 WT expressed in mammalian system assessed as dis... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 Kd = 3.9 nM 8.41 Binding affinity to human LRRK2 (H970/E2527) G2019S mutant expressed in mammalia... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 11.0 nM 7.96 Inhibition of LRRK2-WT in C57BL/6 mouse brain at 10 to 150 mg/kg and measured af... 34184879
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 = 16.0 nM 7.8 Inhibition of LRRK2-WT-pSER935 in C57BL/6 mouse brain at 10 to 150 mg/kg and mea... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 20.0 nM 7.7 Inhibition of recombinant human LRRK2 WT using fluorescein-labeled LRRKtide as s... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 67.0 nM 7.17 Inhibition of LRRK2 WT expressed in human PBMCs measured by KiNativ profiling an... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 80.0 nM 7.1 Inhibition of LRRK2-pSer935 in LRRK2 G2019S mutant expressing human HEK293 cells... 34184879
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 180.0 nM 6.75 Inhibition of LRRK2-pSer935 in LRRK2 WT expressing human HEK293 cells and measur... 34184879
Unchecked Kd = 190.0 nM 6.72 Binding affinity to human PIP5K2C (M1/A421) WT expressed in mammalian system ass... 34184879
Receptor-type tyrosine-protein kinase FLT3 Kd = 470.0 nM 6.33 Binding affinity to human FLT3 ITD, D835V (V592/Y969) mutant expressed in mammal... 34184879
Phosphatidylinositol 4-kinase beta Kd = 850.0 nM 6.07 Binding affinity to human PIK4CB (M1/M828) WT expressed in mammalian system asse... 34184879
Mitogen-activated protein kinase kinase kinase 1 IC50 = 1100.0 nM 5.96 Inhibition of MAP3K1 expressed in human PBMCs measured by KiNativ profiling anal... 34184879

Literature References

PubMed DOI Target Context # Activities
34184879 10.1021/acs.jmedchem.1c00720 ADMET 30
34184879 10.1021/acs.jmedchem.1c00720 Leucine-rich repeat serine/threonine-protein kinase 2 11
34184879 10.1021/acs.jmedchem.1c00720 Unchecked 3
34184879 10.1021/acs.jmedchem.1c00720 Phosphatidylinositol 4-kinase beta 3
34184879 10.1021/acs.jmedchem.1c00720 Receptor-type tyrosine-protein kinase FLT3 3
34184879 10.1021/acs.jmedchem.1c00720 Mitogen-activated protein kinase kinase kinase 1 1
34184879 10.1021/acs.jmedchem.1c00720 Interleukin-1 receptor-associated kinase 3 1
34184879 10.1021/acs.jmedchem.1c00720 Adenosine receptor A2b 1

Data from ChEMBL 36 via Core Engine