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Compound Detail

CHEMBL3928102

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CC(C)Oc1ccc2[nH]nc(-c3cc(N4CCOCC4)ncn3)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3928102
Phase Preclinical
Structure Type MOL
InChI Key NTIDXUFUHWYHOD-UHFFFAOYSA-N
2
Targets
9
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

339.4
MW (Da)
2.64
ALogP
6
HBA
1
HBD
76.2
PSA (Ų)
0.79
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21N5O2
MW 339.40
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.81

Activity Summary

IC50 9 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 8.22 7.6567 6.0 6
Unchecked
CHEMBL612545
 IC50 8.22 7.7967 6.0 3

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 = 5.95 nM 8.22 LanthaScreen™ Assay (Km ATP): a) 400 nl of a 1:2.15 serial dilution of test comp... -
Unchecked IC50 = 5.95 nM 8.22 LanthaScreen™ Assay (Km ATP): a) 400 nl of a 1:2.15 serial dilution of test comp... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 7.12 nM 8.15 LanthaScreen™ Assay (5 mM ATP): a) 400 nl of a 1:2.15 serial dilution of test co... -
Unchecked IC50 = 7.12 nM 8.15 LanthaScreen™ Assay (5 mM ATP): a) 400 nl of a 1:2.15 serial dilution of test co... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 7.2 nM 8.14 Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S m... 28245354
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 41.0 nM 7.39 Inhibition LRRK2 G2019S mutant Ser935 phosphorylation in human SH-SY5Y cells aft... 28245354
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 96.0 nM 7.02 LanthaScreen™ Assay (5 mM ATP): a) 400 nl of a 1:2.15 serial dilution of test co... -
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 96.0 nM 7.02 Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S m... 28245354
Unchecked IC50 = 96.0 nM 7.02 LanthaScreen™ Assay (5 mM ATP): a) 400 nl of a 1:2.15 serial dilution of test co... -

Literature References

PubMed DOI Target Context # Activities
28245354 10.1021/acs.jmedchem.7b00045 ADMET 5
28245354 10.1021/acs.jmedchem.7b00045 Leucine-rich repeat serine/threonine-protein kinase 2 4

Data from ChEMBL 36 via Core Engine