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Compound Detail

CHEMBL5174380

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Cc1[nH]nc(-c2ccncc2)c1-c1ccc(-c2cccc(S(N)(=O)=O)c2)c(C2CC2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5174380
Phase Preclinical
Structure Type MOL
InChI Key SRXZEAZXVNKPBH-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
15
PK Parameters
6
Publications
0
Known Names

Molecular Properties

430.5
MW (Da)
4.64
ALogP
4
HBA
2
HBD
101.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22N4O2S
MW 430.53
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.88

Activity Summary

IC50 4 meas. best 8.51
EC50 3 meas. best 6.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 8.51 8.05 3.1 4
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 EC50 6.41 5.745 390.0 2
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL2010622
 EC50 6.41 6.41 390.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 249.71 ng.hr.mL-1 Mus musculus
AUC 1097.85 ng.hr.mL-1 Mus musculus
CL 33.5 mL.min-1.kg-1 Mus musculus
Cmax 580.0 nM Mus musculus
Cmax 580.0 nM Mus musculus
F 111.0 % Mus musculus
MRT 1.01 hr Mus musculus
MRT 3.01 hr Mus musculus
T1/2 0.5 hr Mus musculus
T1/2 2.65 hr Homo sapiens
T1/2 0.8 hr Mus musculus
T1/2 1.25 hr Mus musculus
T1/2 0.5 hr Mus musculus
T1/2 2.65 hr Homo sapiens
Tmax 1.0 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 = 3.1 nM 8.51 Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as... 35707141
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 3.1 nM 8.51 Inhibition of LRRK2 G2019S mutant (unknown origin) 36049274
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 25.4 nM 7.59 Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as sub... 35707141
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 25.4 nM 7.59 Inhibition of wildtype full length LRRK2 (unknown origin) 36049274
Leucine-rich repeat serine/threonine-protein kinase 2 EC50 = 390.0 nM 6.41 Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells ... 35707141
Leucine-rich repeat serine/threonine-protein kinase 2 EC50 = 390.0 nM 6.41 Inhibition of LRRK2 G2019S mutant in HEK293 cells 36049274
Leucine-rich repeat serine/threonine-protein kinase 2 EC50 = 8300.0 nM 5.08 Inhibition of wildtype full length LRRK2 in HEK293 cells 36049274

Literature References

PubMed DOI Target Context # Activities
35707141 10.1021/acsmedchemlett.2c00116 ADMET 17
36049274 10.1016/j.ejmech.2022.114693 ADMET 5
35707141 10.1021/acsmedchemlett.2c00116 Leucine-rich repeat serine/threonine-protein kinase 2 4
36049274 10.1016/j.ejmech.2022.114693 Leucine-rich repeat serine/threonine-protein kinase 2 4
35707141 10.1021/acsmedchemlett.2c00116 Unchecked 2
36049274 10.1016/j.ejmech.2022.114693 Unchecked 1

Data from ChEMBL 36 via Core Engine