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Compound Detail

CHEMBL4084769

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Cc1cccc(-c2cc(Nc3ccn(C)n3)nc3[nH]cc(C#N)c23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084769
Phase Preclinical
Structure Type MOL
InChI Key PTVWNEXMHLTTCL-UHFFFAOYSA-N
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

329.4
MW (Da)
3.28
ALogP
6
HBA
2
HBD
95.2
PSA (Ų)
0.60
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 C18H15N7
MW 329.37
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.52

Activity Summary

IC50 4 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 7.55 7.215 28.0 4

Pharmacokinetic Data

Parameter Value Units Species
CL 16.67 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 IC50 = 28.0 nM 7.55 Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues... 29023112
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 41.0 nM 7.39 Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 resi... 29023112
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 76.0 nM 7.12 Inhibition of human wild type LRRK2 phosphorylation at ser935 expressed in BacMa... 29023112
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 160.0 nM 6.8 Inhibition of human LRRK2 G2019S mutant phosphorylation at ser935 expressed in B... 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