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Compound Detail

CHEMBL3919862

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Cc1cc(-c2cc(Nc3nn(C)cc3C)nc3[nH]cc(C#N)c23)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3919862
Phase Preclinical
Structure Type MOL
InChI Key VXEOEBNYHYCSIR-UHFFFAOYSA-N
1
Targets
8
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
3.59
ALogP
6
HBA
2
HBD
95.2
PSA (Ų)
0.59
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 C19H17N7
MW 343.39
Aromatic Rings 4
Heavy Atoms 26
NP-Likeness -1.10

Activity Summary

IC50 6 meas. best 6.97
EC50 2 meas. best 6.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 EC50 6.97 6.82 108.0 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 6.97 6.7 108.0 6

Pharmacokinetic Data

Parameter Value Units Species
CL 78.33 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 = 108.0 nM 6.97 LanthaScreen Kinase Activity Assay: In the assay, 1 nM LRRK2 WT or 250 pM LRRK2 ... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 108.0 nM 6.97 Homogeneous Time Resolved-fluorescence Resonance Energy Transfer (TR-FRET) Assay... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 108.0 nM 6.97 Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 resi... 29023112
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 210.0 nM 6.68 Inhibition of human LRRK2 G2019S mutant phosphorylation at ser935 expressed in B... 29023112
Leucine-rich repeat serine/threonine-protein kinase 2 EC50 = 215.0 nM 6.67 LanthaScreen Kinase Activity Assay: In the assay, 1 nM LRRK2 WT or 250 pM LRRK2 ... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 215.0 nM 6.67 Homogeneous Time Resolved-fluorescence Resonance Energy Transfer (TR-FRET) Assay... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 215.0 nM 6.67 Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues... 29023112
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 580.0 nM 6.24 Inhibition of human wild type LRRK2 phosphorylation at ser935 expressed in BacMa... 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