Compound Detail
CHEMBL395927
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL395927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DJJQOKWOGCLQDT-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
388.5
MW (Da)
2.93
ALogP
5
HBA
2
HBD
74.3
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.92
Ki 1 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Acetylcholinesterase CHEMBL4078 | IC50 | 6.92 | 6.92 | 119.9 | 1 |
| DNA CHEMBL3140325 | Ki | 5.31 | 5.31 | 4900.0 | 1 |
| Butyrylcholinesterase CHEMBL5077 | IC50 | 5.27 | 5.27 | 5370.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.68 | 4.68 | 21020.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.55 | 4.55 | 28080.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 4.52 | 4.52 | 30260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Acetylcholinesterase | IC50 | = | 119.9 | nM | 6.92 | Inhibition of electric eel AChE | 17451950 |
| DNA | Ki | = | 4900.0 | nM | 5.31 | Binding affinity to calf thymus DNA at 3 uM by fluorescence spectrophotometric t... | 17720282 |
| Butyrylcholinesterase | IC50 | = | 5370.0 | nM | 5.27 | Inhibition of equine serum BuChE | 17451950 |
| HepG2 | IC50 | = | 21020.0 | nM | 4.68 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 17720282 |
| MCF7 | IC50 | = | 28080.0 | nM | 4.55 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 17720282 |
| NCI-H460 | IC50 | = | 30260.0 | nM | 4.52 | Cytotoxicity against human NCI-H460 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 |
Data from ChEMBL 36 via Core Engine