Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4082856

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
C[C@H]1CN(c2cc(-c3n[nH]c4ccc(OC5(C)CC5)cc34)ncn2)CCO1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4082856
Phase Preclinical
Structure Type MOL
InChI Key CUVZGGCTBOIZBH-ZDUSSCGKSA-N
1
Targets
4
Activities
1
Assay Types
4
PK Parameters
4
Publications
0
Known Names

Molecular Properties

365.4
MW (Da)
3.18
ALogP
6
HBA
1
HBD
76.2
PSA (Ų)
0.77
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 C20H23N5O2
MW 365.44
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.03

Activity Summary

IC50 4 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Leucine-rich repeat serine/threonine-protein kinase 2
CHEMBL1075104
 IC50 8.42 8.005 3.8 4

Pharmacokinetic Data

Parameter Value Units Species
CL 69.0 mL.min-1.kg-1 Rattus norvegicus
F 32.0 % Rattus norvegicus
Fu 0.019 - Rattus norvegicus
T1/2 0.52 hr Rattus norvegicus

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 = 3.8 nM 8.42 Inhibition LRRK2 G2019S mutant Ser935 phosphorylation in human SH-SY5Y cells aft... 28245354
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 5.8 nM 8.24 Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S m... 28245354
Leucine-rich repeat serine/threonine-protein kinase 2 IC50 = 5.8 nM 8.24 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 = 76.0 nM 7.12 Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S m... 28245354

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
29937977 10.1021/acsmedchemlett.8b00018 Rattus norvegicus 3
29937977 10.1021/acsmedchemlett.8b00018 ADMET 1

Data from ChEMBL 36 via Core Engine