Compound Detail
CHEMBL4060044
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Basic Information
| ChEMBL ID | CHEMBL4060044 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NLLSDVOBCQOASK-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
281.3
MW (Da)
1.86
ALogP
5
HBA
1
HBD
66.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | IC50 | 6.87 | 6.87 | 134.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.87 | 6.87 | 134.3 | 1 |
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 | = | 134.3 | nM | 6.87 | 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 | = | 134.0 | nM | 6.87 | Inhibition of recombinant human GST-tagged LRRK2 (970 to 2527 residues) G2019S m... | 28245354 |
| Unchecked | IC50 | = | 134.3 | nM | 6.87 | 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 | 1 |
Data from ChEMBL 36 via Core Engine