Compound Detail
CHEMBL5182227
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N#Cc1ccc2c(c1)CCC[C@H]2Nc1ccc2[nH]nc(-c3ccnc(N4CCOCC4)c3)c2c1
Basic Information
| ChEMBL ID | CHEMBL5182227 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHEOROSMGIWJSB-XMMPIXPASA-N |
1
Targets
3
Activities
2
Assay Types
13
PK Parameters
3
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
4.82
ALogP
6
HBA
2
HBD
89.9
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
EC50 1 meas. best 6.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | IC50 | 8.7 | 8.11 | 2.0 | 2 |
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | EC50 | 6.96 | 6.96 | 110.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 180.22 | ng.hr.mL-1 | Mus musculus |
| AUC | 738.9 | ng.hr.mL-1 | Mus musculus |
| CL | 36.6 | ml/min | Mus musculus |
| Cmax | 480.0 | nM | Mus musculus |
| Cmax | 500.0 | nM | Mus musculus |
| F | 80.0 | % | Mus musculus |
| MRT | 0.86 | hr | Mus musculus |
| MRT | 2.91 | hr | Mus musculus |
| T1/2 | 0.2117 | hr | Mus musculus |
| T1/2 | 0.5 | hr | Homo sapiens |
| T1/2 | 0.7 | hr | Mus musculus |
| T1/2 | 1.73 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
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 | = | 2.0 | nM | 8.7 | Inhibition of full length LRRK2 G2019S mutant (unknown origin) by LRRKtide Adapt... | 34992038 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | IC50 | = | 30.0 | nM | 7.52 | Inhibition of full length wild type LRRK2 (unknown origin) by LRRKtide Adapta as... | 34992038 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | EC50 | = | 110.0 | nM | 6.96 | Inhibition of pcDNA5FRT-TO-GFP fused - LRRK2 G2019S mutant (unknown origin) tran... | 34992038 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34992038 | 10.1016/j.ejmech.2021.114080 | ADMET | 18 |
| 34992038 | 10.1016/j.ejmech.2021.114080 | Leucine-rich repeat serine/threonine-protein kinase 2 | 5 |
| 34992038 | 10.1016/j.ejmech.2021.114080 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine