Compound Detail
CHEMBL4063115
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Basic Information
| ChEMBL ID | CHEMBL4063115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCCAAOKZIUHGAC-UHFFFAOYSA-N |
1
Targets
4
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
329.4
MW (Da)
3.28
ALogP
6
HBA
2
HBD
95.2
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | IC50 | 7.26 | 6.825 | 55.0 | 4 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 48.33 | mL.min-1.kg-1 | 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 | = | 55.0 | nM | 7.26 | Inhibition of recombinant human GST-tagged LRRK2 G2019S mutant (970 to 2527 resi... | 29023112 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | IC50 | = | 102.0 | nM | 6.99 | Inhibition of wild type recombinant human GST-tagged LRRK2 (970 to 2527 residues... | 29023112 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | IC50 | = | 130.0 | nM | 6.89 | Inhibition of human LRRK2 G2019S mutant phosphorylation at ser935 expressed in B... | 29023112 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of human wild type LRRK2 phosphorylation at ser935 expressed in BacMa... | 29023112 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29023112 | 10.1021/acs.jmedchem.7b01186 | Leucine-rich repeat serine/threonine-protein kinase 2 | 4 |
| 29023112 | 10.1021/acs.jmedchem.7b01186 | ADMET | 2 |
| 29023112 | 10.1021/acs.jmedchem.7b01186 | Liver | 1 |
Data from ChEMBL 36 via Core Engine