Compound Detail
CHEMBL436302
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Basic Information
| ChEMBL ID | CHEMBL436302 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RYUHYOLRLQUVHQ-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
18
Publications
0
Known Names
Molecular Properties
393.5
MW (Da)
3.95
ALogP
6
HBA
2
HBD
86.5
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.8 | 6.8 | 160.0 | 2 |
| Acetylcholinesterase CHEMBL220 | IC50 | 6.63 | 6.63 | 234.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 160.0 | nM | 6.8 | Inhibition of Electrophorus electricus AChE | 17181144 |
| Acetylcholinesterase | IC50 | = | 160.0 | nM | 6.8 | Inhibition of electric eel AChE by Rappaport method | 19374444 |
| Acetylcholinesterase | IC50 | = | 234.0 | nM | 6.63 | Inhibition of human erythrocyte AChE | 17181144 |
| Acetylcholinesterase | IC50 | = | 234.0 | nM | 6.63 | Inhibition of human serum AChE by Ellman's method | 19374444 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17181144 | 10.1021/jm061047j | SH-SY5Y | 4 |
| 17181144 | 10.1021/jm061047j | Unchecked | 2 |
| 19374444 | 10.1021/jm801292b | SH-SY5Y | 2 |
| 19374444 | 10.1021/jm801292b | Acetylcholinesterase | 2 |
| 17181144 | 10.1021/jm061047j | Acetylcholinesterase | 2 |
| 19374444 | 10.1021/jm801292b | Cholinesterase | 1 |
| - | 10.6019/CHEMBL4513135 | HEK293 | 1 |
| - | 10.6019/CHEMBL4513135 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513135 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513135 | Pseudomonas aeruginosa | 1 |
| - | 10.6019/CHEMBL4513135 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513135 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513135 | Cryptococcus neoformans | 1 |
| - | 10.6019/CHEMBL4513135 | Candida albicans | 1 |
| 19374444 | 10.1021/jm801292b | Voltage-gated L-type calcium channel | 1 |
| 19374444 | 10.1021/jm801292b | ADMET | 1 |
| 19374444 | 10.1021/jm801292b | Cholinesterases; ACHE & BCHE | 1 |
| 17181144 | 10.1021/jm061047j | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine