Compound Detail
CHEMBL245472
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Basic Information
| ChEMBL ID | CHEMBL245472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IQHJJVHUYGOXCV-UHFFFAOYSA-N |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
359.4
MW (Da)
3.73
ALogP
4
HBA
1
HBD
62.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 7.52
Ki 1 meas. best 4.91
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 7.52 | 7.52 | 30.5 | 1 |
| SH-SY5Y CHEMBL614910 | IC50 | 5.49 | 5.49 | 3270.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.94 | 4.94 | 11480.0 | 1 |
| DNA CHEMBL3140325 | Ki | 4.91 | 4.91 | 12300.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.71 | 4.71 | 19290.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.53 | 4.53 | 29830.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 30.51 | nM | 7.52 | Inhibition of electric eel AChE | 17451950 |
| SH-SY5Y | IC50 | = | 3270.0 | nM | 5.49 | Cytotoxicity against human SH-SY5Y cells assessed as cell viability after 48 hrs... | 21367493 |
| Butyrylcholinesterase | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of equine serum BuChE | 17451950 |
| MCF7 | IC50 | = | 11480.0 | nM | 4.94 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 17720282 |
| DNA | Ki | = | 12300.0 | nM | 4.91 | Binding affinity to calf thymus DNA at 3 uM by fluorescence spectrophotometric t... | 17720282 |
| NCI-H460 | IC50 | = | 19290.0 | nM | 4.71 | Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay | 17720282 |
| HepG2 | IC50 | = | 29830.0 | nM | 4.53 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 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