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Compound Detail

CHEMBL4093321

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CC1(Oc2ccc3[nH]nc(-c4cc(N5CCN(S(C)(=O)=O)CC5)ncn4)c3c2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4093321
Phase Preclinical
Structure Type MOL
InChI Key CKMMXWDBUZJMGG-UHFFFAOYSA-N
1
Targets
5
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
2.03
ALogP
7
HBA
1
HBD
104.3
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H24N6O3S
MW 428.52
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.28

Activity Summary

IC50 5 meas. best 8.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 8.66 8.27 2.2 5

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 = 2.2 nM 8.66 Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S m... 28245354
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 2.26 nM 8.65 Km ATP LanthaScreen Assay: a) 400 nl of a 1:2.15 serial dilution of test compoun... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 7.6 nM 8.12 Inhibition LRRK2 G2019S mutant Ser935 phosphorylation in human SH-SY5Y cells aft... 28245354
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 11.0 nM 7.96 Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S m... 28245354
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 11.0 nM 7.96 5 mM ATP LanthaScreen Assay: a) 400 nl of a 1:2.15 serial dilution of test compo... -

Literature References

PubMed DOI Target Context # Activities
28245354 10.1021/acs.jmedchem.7b00045 ADMET 4
28245354 10.1021/acs.jmedchem.7b00045 Leucine-rich repeat serine/threonine-protein kinase 2 4

Data from ChEMBL 36 via Core Engine