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Compound Detail

CHEMBL2204495

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O=C(Nc1cccnc1)c1cc(-c2ccnc(F)c2)ccc1OCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2204495
Phase Preclinical
Structure Type MOL
InChI Key WCIGMFCFPXZRMQ-UHFFFAOYSA-N

Known Names

GSK2578215A
1
Targets
12
Activities
1
Assay Types
13
PK Parameters
20
Publications
1
Known Names

Molecular Properties

399.4
MW (Da)
5.11
ALogP
4
HBA
1
HBD
64.1
PSA (Ų)
0.46
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18FN3O2
MW 399.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.39

Activity Summary

IC50 12 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 8.05 7.7158 8.9 12

Pharmacokinetic Data

Parameter Value Units Species
AUC 1539.4 ng.hr.mL-1 Mus musculus
AUC 635.3 ng.hr.mL-1 Mus musculus
AUC 708.7 ng.hr.mL-1 Mus musculus
AUC 519.6 ng.hr.mL-1 Mus musculus
CL 22.1 mL.min-1.kg-1 Mus musculus
CL 30.0 mL.min-1.kg-1 Mus musculus
CL 1.2 mL.min-1.g-1 Homo sapiens
CL 30.0 mL.min-1.kg-1 Mus musculus
F 12.2 % Mus musculus
F 12.2 % Mus musculus
T1/2 1.11 hr Mus musculus
T1/2 1.14 hr Mus musculus
T1/2 1.1 hr 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 IC50 = 8.9 nM 8.05 Inhibition of recombinant His6-Tev-tagged LRRK2 G2019S mutant expressed in bacul... 22863203
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 8.9 nM 8.05 Inhibition of LRRK2 G2019S mutant (unknown origin) using biotinylated ezrin/rada... 28408230
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 8.9 nM 8.05 Enzyme Assay: Active GST-LRRK2 (1326-2527), GST-LRRK2[G2019S] (1326-2527), GST-L... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 10.0 nM 8.0 Inhibition of LRRK2 (unknown origin) by HTRF assay 28774425
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 10.9 nM 7.96 Inhibition of recombinant His6-Tev-tagged LRRK2 expressed in baculovirus assesse... 22863203
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 10.9 nM 7.96 Inhibition of full length wild-type LRRK2 (unknown origin) using biotinylated ez... 28408230
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 10.9 nM 7.96 Affinity Biochemical interaction (HTRF assay) EUB0000622a LRRK2 -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 10.9 nM 7.96 Enzyme Assay: Active GST-LRRK2 (1326-2527), GST-LRRK2[G2019S] (1326-2527), GST-L... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 61.3 nM 7.21 Inhibition of recombinant His6-Tev-tagged LRRK2 G2019S/A2016T mutant expressed i... 22863203
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 61.3 nM 7.21 Enzyme Assay: Active GST-LRRK2 (1326-2527), GST-LRRK2[G2019S] (1326-2527), GST-L... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 81.1 nM 7.09 Inhibition of recombinant His6-Tev-tagged LRRK2 A2016T mutant expressed in bacul... 22863203
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 81.1 nM 7.09 Enzyme Assay: Active GST-LRRK2 (1326-2527), GST-LRRK2[G2019S] (1326-2527), GST-L... -

Literature References

PubMed DOI Target Context # Activities
22863203 10.1016/j.bmcl.2012.06.104 Leucine-rich repeat serine/threonine-protein kinase 2 24
22863203 10.1016/j.bmcl.2012.06.104 Tyrosine-protein kinase ABL1 17
- 10.6019/CHEMBL5674860 Colon cancer organoid 12
22863203 10.1016/j.bmcl.2012.06.104 Epidermal growth factor receptor 12
- 10.6019/CHEMBL5724558 Colon cancer organoid 12
22863203 10.1016/j.bmcl.2012.06.104 Unchecked 11
22863203 10.1016/j.bmcl.2012.06.104 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 10
22863203 10.1016/j.bmcl.2012.06.104 Mast/stem cell growth factor receptor Kit 9
- 10.6019/CHEMBL4689842 Fibroblast 8
22863203 10.1016/j.bmcl.2012.06.104 Receptor-type tyrosine-protein kinase FLT3 7
22863203 10.1016/j.bmcl.2012.06.104 Mus musculus 7
- 10.6019/CHEMBL4689842 U2OS 6
22863203 10.1016/j.bmcl.2012.06.104 Ribosomal protein S6 kinase alpha-1 6
- 10.6019/CHEMBL5608141 Colon cancer organoid 6
- 10.6019/CHEMBL4689842 HEK-293T 6
22863203 10.1016/j.bmcl.2012.06.104 Brain 5
28774425 10.1016/j.bmcl.2017.07.052 Mus musculus 5
22863203 10.1016/j.bmcl.2012.06.104 Plasma 5
22863203 10.1016/j.bmcl.2012.06.104 Serine/threonine-protein kinase TAO1 4
22863203 10.1016/j.bmcl.2012.06.104 Ribosomal protein S6 kinase alpha-5 4

Data from ChEMBL 36 via Core Engine