Compound Detail
CHEMBL397782
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Basic Information
| ChEMBL ID | CHEMBL397782 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LGKPZMXPVFODRQ-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
357.4
MW (Da)
3.48
ALogP
4
HBA
1
HBD
62.3
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.21
Ki 1 meas. best 4.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.68 | 5.68 | 2090.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 5.46 | 5.46 | 3490.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 5.27 | 5.27 | 5370.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.09 | 5.09 | 8140.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.93 | 4.93 | 11810.0 | 1 |
| DNA CHEMBL3140325 | Ki | 4.75 | 4.75 | 17900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 6.18 | nM | 8.21 | Inhibition of electric eel AChE | 17451950 |
| NCI-H460 | IC50 | = | 2090.0 | nM | 5.68 | Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay | 17720282 |
| Butyrylcholinesterase | IC50 | = | 3490.0 | nM | 5.46 | Inhibition of equine serum BuChE | 17451950 |
| SH-SY5Y | IC50 | = | 5370.0 | nM | 5.27 | Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 48 hrs... | 21367493 |
| HepG2 | IC50 | = | 8140.0 | nM | 5.09 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 17720282 |
| MCF7 | IC50 | = | 11810.0 | nM | 4.93 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 17720282 |
| DNA | Ki | = | 17900.0 | nM | 4.75 | Binding affinity to calf thymus DNA at 3 uM by fluorescence spectrophotometric t... | 17720282 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17451950 | 10.1016/j.bmcl.2007.04.015 | Butyrylcholinesterase | 1 |
| 17451950 | 10.1016/j.bmcl.2007.04.015 | Unchecked | 1 |
| 17451950 | 10.1016/j.bmcl.2007.04.015 | Acetylcholinesterase | 1 |
| 17720282 | 10.1016/j.ejmech.2007.07.004 | DNA | 1 |
| 17720282 | 10.1016/j.ejmech.2007.07.004 | NCI-H460 | 1 |
| 17720282 | 10.1016/j.ejmech.2007.07.004 | HepG2 | 1 |
| 17720282 | 10.1016/j.ejmech.2007.07.004 | MCF7 | 1 |
| 21367493 | 10.1016/j.ejmech.2011.02.005 | Unchecked | 1 |
| 21367493 | 10.1016/j.ejmech.2011.02.005 | SH-SY5Y | 1 |
Data from ChEMBL 36 via Core Engine