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Compound Detail

CHEMBL3969077

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Cc1cccc(-c2cc(Nc3ccn(C)n3)nc3[nH]cc(C#N)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3969077
Phase Preclinical
Structure Type MOL
InChI Key IQBHNQCIUDQGPV-UHFFFAOYSA-N
1
Targets
10
Activities
3
Assay Types
3
PK Parameters
8
Publications
0
Known Names

Molecular Properties

328.4
MW (Da)
3.89
ALogP
5
HBA
2
HBD
82.3
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 C19H16N6
MW 328.38
Aromatic Rings 4
Heavy Atoms 25
NP-Likeness -1.45

Activity Summary

IC50 6 meas. best 9.0
EC50 2 meas. best 9.0
Ki 2 meas. best 10.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 Ki 10.22 10.11 0.1 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 EC50 9.0 8.85 1.0 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 9.0 8.3067 1.0 6

Pharmacokinetic Data

Parameter Value Units Species
CL 100.0 mL.min-1.kg-1 Rattus norvegicus
CL 141.67 mL.min-1.kg-1 Homo sapiens
Cmax 25.0 ng/g 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 Ki = 0.06 nM 10.22 Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues... 29023112
Leucine-rich repeat serine/threonine-protein kinase 2 Ki = 0.1 nM 10.0 Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 resi... 29023112
Leucine-rich repeat serine/threonine-protein kinase 2 EC50 = 1.0 nM 9.0 LanthaScreen Kinase Activity Assay: In the assay, 1 nM LRRK2 WT or 250 pM LRRK2 ... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 1.0 nM 9.0 Homogeneous Time Resolved-fluorescence Resonance Energy Transfer (TR-FRET) Assay... -
Leucine-rich repeat serine/threonine-protein kinase 2 EC50 = 2.0 nM 8.7 LanthaScreen Kinase Activity Assay: In the assay, 1 nM LRRK2 WT or 250 pM LRRK2 ... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 2.0 nM 8.7 Homogeneous Time Resolved-fluorescence Resonance Energy Transfer (TR-FRET) Assay... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 3.0 nM 8.52 Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues... 29023112
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 8.0 nM 8.1 Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 resi... 29023112
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 17.0 nM 7.77 Inhibition of human wild type LRRK2 phosphorylation at ser935 expressed in BacMa... 29023112
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 18.0 nM 7.75 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 8
29023112 10.1021/acs.jmedchem.7b01186 ADMET 3
29023112 10.1021/acs.jmedchem.7b01186 Liver 2
29023112 10.1021/acs.jmedchem.7b01186 Brain 2
29023112 10.1021/acs.jmedchem.7b01186 Plasma 1
29023112 10.1021/acs.jmedchem.7b01186 Tyrosine-protein kinase JAK1 1
29023112 10.1021/acs.jmedchem.7b01186 Tyrosine-protein kinase JAK3 1
29023112 10.1021/acs.jmedchem.7b01186 Mitogen-activated protein kinase 8 1

Data from ChEMBL 36 via Core Engine