Compound Detail
CHEMBL5394684
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Cc1[nH]nc(-c2ccncc2)c1-c1ccc(N2CCC3(CCS(=O)(=O)CC3)C2)c(C2CC2)c1
Basic Information
| ChEMBL ID | CHEMBL5394684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZTYPNDZGVAMCZ-UHFFFAOYSA-N |
1
Targets
4
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
462.6
MW (Da)
4.73
ALogP
5
HBA
1
HBD
79.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 6.58
IC50 2 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | IC50 | 8.6 | 8.26 | 2.5 | 2 |
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | EC50 | 6.58 | 6.115 | 260.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.4333 | hr | Mus musculus |
| T1/2 | 1.283 | hr | 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 | = | 2.51 | nM | 8.6 | Inhibition of LRRK2 G2019S mutant (unknown origin) | 36049274 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | IC50 | = | 12.0 | nM | 7.92 | Inhibition of wildtype full length LRRK2 (unknown origin) | 36049274 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | EC50 | = | 260.0 | nM | 6.58 | Inhibition of LRRK2 G2019S mutant in HEK293 cells | 36049274 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | EC50 | = | 2240.0 | nM | 5.65 | Inhibition of wildtype full length LRRK2 in HEK293 cells | 36049274 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36049274 | 10.1016/j.ejmech.2022.114693 | Leucine-rich repeat serine/threonine-protein kinase 2 | 5 |
| 36049274 | 10.1016/j.ejmech.2022.114693 | ADMET | 5 |
| 36049274 | 10.1016/j.ejmech.2022.114693 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine