Compound Detail
CHEMBL468002
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Basic Information
| ChEMBL ID | CHEMBL468002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJHGVZXPADVHCM-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
374.5
MW (Da)
4.14
ALogP
5
HBA
2
HBD
80.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.22
Ki 1 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 6.8 | 6.8 | 157.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 157.0 | nM | 6.8 | Inhibition of Electrophorus electricus AChE by Ellman's method | 18640842 |
| Acetylcholinesterase | IC50 | = | 600.0 | nM | 6.22 | Inhibition of Electrophorus electricus AChE by spectrophotometry | 18640842 |
| Acetylcholinesterase | IC50 | = | 2800.0 | nM | 5.55 | Inhibition of human erythrocyte AChE by Ellman's method | 18640842 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18640842 | 10.1016/j.bmc.2008.07.005 | SH-SY5Y | 6 |
| 18640842 | 10.1016/j.bmc.2008.07.005 | Acetylcholinesterase | 3 |
| 18640842 | 10.1016/j.bmc.2008.07.005 | Cholinesterase | 1 |
| 18640842 | 10.1016/j.bmc.2008.07.005 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine