Compound Detail
CHEMBL5208171
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NS(=O)(=O)c1cccc(-c2ccc(-c3c(-c4ccncc4)n[nH]c3C(F)(F)F)cc2)c1
Basic Information
| ChEMBL ID | CHEMBL5208171 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HIJLHWROJXCIDE-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
444.4
MW (Da)
4.47
ALogP
4
HBA
2
HBD
101.7
PSA (Ų)
0.48
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.18
EC50 1 meas. best 4.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | IC50 | 6.18 | 5.925 | 666.0 | 2 |
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL2010622 | EC50 | 4.78 | 4.78 | 16700.0 | 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 | = | 666.0 | nM | 6.18 | Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as... | 35707141 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | IC50 | = | 2120.0 | nM | 5.67 | Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as sub... | 35707141 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | EC50 | = | 16700.0 | nM | 4.78 | Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells ... | 35707141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35707141 | 10.1021/acsmedchemlett.2c00116 | Leucine-rich repeat serine/threonine-protein kinase 2 | 3 |
| 35707141 | 10.1021/acsmedchemlett.2c00116 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine