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Compound Detail

CHEMBL5181966

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Cc1cc(-c2n[nH]c(C)c2-c2ccc(-c3cccc(S(N)(=O)=O)c3)c(C3CC3)c2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5181966
Phase Preclinical
Structure Type MOL
InChI Key LWAOLQIWVBZQLW-UHFFFAOYSA-N
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names

Molecular Properties

444.6
MW (Da)
4.95
ALogP
4
HBA
2
HBD
101.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H24N4O2S
MW 444.56
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.89

Activity Summary

EC50 2 meas. best 6.55
IC50 2 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 8.62 8.195 2.4 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL2010622
 EC50 6.55 5.91 280.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.165 hr Mus musculus
T1/2 1.7 hr 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 = 2.4 nM 8.62 Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as... 35707141
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 17.1 nM 7.77 Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as sub... 35707141
Leucine-rich repeat serine/threonine-protein kinase 2 EC50 = 280.0 nM 6.55 Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells ... 35707141
Leucine-rich repeat serine/threonine-protein kinase 2 EC50 = 5400.0 nM 5.27 Inhibition of mouse full-length wild type LRRK2 transfected in HEK293 cells usin... 35707141

Literature References

PubMed DOI Target Context # Activities
35707141 10.1021/acsmedchemlett.2c00116 Leucine-rich repeat serine/threonine-protein kinase 2 5
35707141 10.1021/acsmedchemlett.2c00116 ADMET 5
35707141 10.1021/acsmedchemlett.2c00116 Unchecked 2

Data from ChEMBL 36 via Core Engine