Compound Detail
CHEMBL5202841
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Cc1c(-c2ccc(-c3c[nH]nc3-c3ccnc(N4CCOCC4)c3)cc2)ccc(S(N)(=O)=O)c1C
Basic Information
| ChEMBL ID | CHEMBL5202841 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OUWOAMPJEASGND-UHFFFAOYSA-N |
2
Targets
4
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
3.91
ALogP
6
HBA
2
HBD
114.2
PSA (Ų)
0.44
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.82
IC50 2 meas. best 7.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL1075104 | IC50 | 7.81 | 7.205 | 15.5 | 2 |
| Leucine-rich repeat serine/threonine-protein kinase 2 CHEMBL2010622 | EC50 | 5.82 | 4.97 | 1500.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.1233 | hr | Mus musculus |
| T1/2 | 0.4667 | 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 | = | 15.5 | nM | 7.81 | Inhibition of full-length LRRK2 G2019S mutant (unknown origin) using LRRKtide as... | 35707141 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | IC50 | = | 253.0 | nM | 6.6 | Inhibition of full-length wild type LRRK2 (unknown origin) using LRRKtide as sub... | 35707141 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | EC50 | = | 1500.0 | nM | 5.82 | Inhibition of mouse full-length LRRK2 G2019S mutant transfected in HEK293 cells ... | 35707141 |
| Leucine-rich repeat serine/threonine-protein kinase 2 | EC50 | = | 76000.0 | nM | 4.12 | Inhibition of mouse full-length wild type LRRK2 transfected in HEK293 cells usin... | 35707141 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35707141 | 10.1021/acsmedchemlett.2c00116 | ADMET | 5 |
| 35707141 | 10.1021/acsmedchemlett.2c00116 | Leucine-rich repeat serine/threonine-protein kinase 2 | 4 |
| 35707141 | 10.1021/acsmedchemlett.2c00116 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine