Compound Detail
CHEMBL246681
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Basic Information
| ChEMBL ID | CHEMBL246681 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SWTAISDIUOZWOE-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
246.3
MW (Da)
3.03
ALogP
3
HBA
1
HBD
56.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 4.71
Ki 1 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | Ki | 5.41 | 5.41 | 3860.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.71 | 4.71 | 19680.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.69 | 4.69 | 20400.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.57 | 4.57 | 26900.0 | 2 |
| NCI-H460 CHEMBL396 | IC50 | 4.45 | 4.45 | 35530.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | Ki | = | 3860.0 | nM | 5.41 | Inhibition of electric eel AChE by LB plot | 19243862 |
| HepG2 | IC50 | = | 19680.0 | nM | 4.71 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 17720282 |
| MCF7 | IC50 | = | 20400.0 | nM | 4.69 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 17720282 |
| Acetylcholinesterase | IC50 | = | 26900.0 | nM | 4.57 | Inhibition of electric eel AChE | 17451950 |
| Acetylcholinesterase | IC50 | = | 26900.0 | nM | 4.57 | Inhibition of electric eel AChE by Ellman's method | 19243862 |
| NCI-H460 | IC50 | = | 35530.0 | nM | 4.45 | Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay | 17720282 |
| Butyrylcholinesterase | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of equine serum BuChE | 17451950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19243862 | 10.1016/j.ejmech.2009.01.021 | Acetylcholinesterase | 2 |
| 21871694 | 10.1016/j.ejmech.2011.08.002 | Acetylcholinesterase | 2 |
| 17451950 | 10.1016/j.bmcl.2007.04.015 | Acetylcholinesterase | 1 |
| 17451950 | 10.1016/j.bmcl.2007.04.015 | Butyrylcholinesterase | 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 |
| 19243862 | 10.1016/j.ejmech.2009.01.021 | Unchecked | 1 |
| 19243862 | 10.1016/j.ejmech.2009.01.021 | Cholinesterase | 1 |
| 21871694 | 10.1016/j.ejmech.2011.08.002 | Unchecked | 1 |
| 21871694 | 10.1016/j.ejmech.2011.08.002 | Cholinesterase | 1 |
Data from ChEMBL 36 via Core Engine