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Compound Detail

CHEMBL3939513

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Cn1ccc(Nc2cc(-c3ccccc3)c3c(C#N)c[nH]c3n2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3939513
Phase Preclinical
Structure Type MOL
InChI Key XXZAJGJUAVDOEK-UHFFFAOYSA-N
1
Targets
8
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

314.4
MW (Da)
3.58
ALogP
5
HBA
2
HBD
82.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H14N6
MW 314.35
Aromatic Rings 4
Heavy Atoms 24
NP-Likeness -1.26

Activity Summary

IC50 6 meas. best 7.32
EC50 2 meas. best 7.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 EC50 7.32 7.28 48.0 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.32 7.0967 48.0 6

Pharmacokinetic Data

Parameter Value Units Species
CL 75.0 mL.min-1.kg-1 Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Leucine-rich repeat serine/threonine-protein kinase 2 EC50 = 48.0 nM 7.32 LanthaScreen Kinase Activity Assay: In the assay, 1 nM LRRK2 WT or 250 pM LRRK2 ... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 48.0 nM 7.32 Homogeneous Time Resolved-fluorescence Resonance Energy Transfer (TR-FRET) Assay... -
Leucine-rich repeat serine/threonine-protein kinase 2 EC50 = 58.0 nM 7.24 LanthaScreen Kinase Activity Assay: In the assay, 1 nM LRRK2 WT or 250 pM LRRK2 ... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 58.0 nM 7.24 Homogeneous Time Resolved-fluorescence Resonance Energy Transfer (TR-FRET) Assay... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 85.0 nM 7.07 Inhibition of human wild type LRRK2 phosphorylation at ser935 expressed in BacMa... 29023112
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 99.0 nM 7.0 Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues... 29023112
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 100.0 nM 7.0 Inhibition of human LRRK2 G2019S mutant phosphorylation at ser935 expressed in B... 29023112
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 112.0 nM 6.95 Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 resi... 29023112

Literature References

PubMed DOI Target Context # Activities
29023112 10.1021/acs.jmedchem.7b01186 Leucine-rich repeat serine/threonine-protein kinase 2 4
29023112 10.1021/acs.jmedchem.7b01186 ADMET 2
29023112 10.1021/acs.jmedchem.7b01186 Liver 1

Data from ChEMBL 36 via Core Engine