Compound Detail
CHEMBL5542274
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Basic Information
| ChEMBL ID | CHEMBL5542274 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNPBFKFVHWCUPF-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
22
PK Parameters
10
Publications
0
Known Names
Molecular Properties
464.6
MW (Da)
5.76
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.38
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.22
EC50 1 meas. best 4.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Cholinesterase CHEMBL1914 | IC50 | 6.8 | 6.8 | 160.0 | 1 |
| Antioxidant response element CHEMBL6066607 | EC50 | 4.63 | 4.63 | 23480.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5646.5 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 5646.68 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6072.94 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 6074.09 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 20051.76 | ng.hr.mL-1 | Mus musculus |
| AUC | 38255.07 | ng.hr.mL-1 | Mus musculus |
| Cmax | 1.38 | ug.mL-1 | Rattus norvegicus |
| Cmax | 7.123 | ug.mL-1 | Rattus norvegicus |
| Cmax | 0.2382 | ug.mL-1 | Mus musculus |
| Cmax | 0.5539 | ug.mL-1 | Mus musculus |
| F | 92.28 | % | Rattus norvegicus |
| MRT | 17.84 | hr | Rattus norvegicus |
| MRT | 16.45 | hr | Rattus norvegicus |
| T1/2 | 0.7617 | hr | Homo sapiens |
| T1/2 | 2.815 | hr | Rattus norvegicus |
| T1/2 | 5.047 | hr | Rattus norvegicus |
| T1/2 | 1.09 | hr | Mus musculus |
| T1/2 | 1.597 | hr | Mus musculus |
| Tmax | 1.0 | hr | Rattus norvegicus |
| Tmax | 0.01667 | hr | Rattus norvegicus |
| Tmax | 0.3 | hr | Mus musculus |
| Tmax | 0.3667 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of equine serum BChE using BTC as substrate incubated for 2 mins by E... | 38704944 |
| Cholinesterase | IC50 | = | 160.0 | nM | 6.8 | Inhibition of human BChE using BTC as substrate incubated for 2 mins by Ellman's... | 38704944 |
| Antioxidant response element | EC50 | = | 23480.0 | nM | 4.63 | Induction of ARE in human HepG2-ARE-C8 cells incubated for 24 hrs by luciferase ... | 38704944 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38704944 | 10.1016/j.ejmech.2024.116463 | ADMET | 33 |
| 38704944 | 10.1016/j.ejmech.2024.116463 | Mus musculus | 11 |
| 38704944 | 10.1016/j.ejmech.2024.116463 | Unchecked | 4 |
| 38704944 | 10.1016/j.ejmech.2024.116463 | BV-2 | 4 |
| 38704944 | 10.1016/j.ejmech.2024.116463 | Cholinesterase | 2 |
| 38704944 | 10.1016/j.ejmech.2024.116463 | PC-12 | 2 |
| 38704944 | 10.1016/j.ejmech.2024.116463 | Acetylcholinesterase | 1 |
| 38704944 | 10.1016/j.ejmech.2024.116463 | L02 | 1 |
| 38704944 | 10.1016/j.ejmech.2024.116463 | SH-SY5Y | 1 |
| 38704944 | 10.1016/j.ejmech.2024.116463 | Antioxidant response element | 1 |
Data from ChEMBL 36 via Core Engine