Compound Detail
CHEMBL245471
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Basic Information
| ChEMBL ID | CHEMBL245471 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGMXGLZLJHXKQK-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
3.34
ALogP
4
HBA
1
HBD
62.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.47
Ki 1 meas. best 4.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.47 | 7.47 | 33.9 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 5.71 | 5.71 | 1950.0 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 5.38 | 5.38 | 4140.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.17 | 5.17 | 6710.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.11 | 5.11 | 7740.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.04 | 5.04 | 9110.0 | 1 |
| DNA CHEMBL3140325 | Ki | 4.57 | 4.57 | 27000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 33.87 | nM | 7.47 | Inhibition of electric eel AChE | 17451950 |
| Butyrylcholinesterase | IC50 | = | 1950.0 | nM | 5.71 | Inhibition of equine serum BuChE | 17451950 |
| SH-SY5Y | IC50 | = | 4140.0 | nM | 5.38 | Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 48 hrs... | 21367493 |
| NCI-H460 | IC50 | = | 6710.0 | nM | 5.17 | Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay | 17720282 |
| HepG2 | IC50 | = | 7740.0 | nM | 5.11 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 17720282 |
| MCF7 | IC50 | = | 9110.0 | nM | 5.04 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 17720282 |
| DNA | Ki | = | 27000.0 | nM | 4.57 | 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