Compound Detail
CHEMBL559502
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Basic Information
| ChEMBL ID | CHEMBL559502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GHWKWAMIXPOYPG-UHFFFAOYSA-N |
7
Targets
8
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
231.2
MW (Da)
3.45
ALogP
2
HBA
0
HBD
30.0
PSA (Ų)
0.46
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.4
Ki 1 meas. best 4.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL5763 | IC50 | 5.4 | 5.4 | 4010.0 | 1 |
| T-24 CHEMBL614774 | IC50 | 5.02 | 5.02 | 9500.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | IC50 | 4.98 | 4.98 | 10570.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.91 | 4.91 | 12300.0 | 1 |
| MGC-803 CHEMBL3706566 | IC50 | 4.9 | 4.9 | 12600.0 | 1 |
| Acetylcholinesterase CHEMBL4078 | Ki | 4.84 | 4.84 | 14580.0 | 1 |
| WI-38 CHEMBL614391 | IC50 | 4.7 | 4.7 | 20200.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 4010.0 | nM | 5.4 | Inhibition of equine serum BuChE by Ellman's method | 19243862 |
| T-24 | IC50 | = | 9500.0 | nM | 5.02 | Antiproliferative activity against human T24 cells assessed as cell growth inhib... | 35092899 |
| Acetylcholinesterase | IC50 | = | 10570.0 | nM | 4.98 | Inhibition of electric eel AChE by Ellman's method | 19243862 |
| HepG2 | IC50 | = | 12300.0 | nM | 4.91 | Antiproliferative activity against human HepG2 cells assessed as cell growth inh... | 35092899 |
| MGC-803 | IC50 | = | 12600.0 | nM | 4.9 | Antiproliferative activity against human MGC-803 cells assessed as cell growth i... | 35092899 |
| Acetylcholinesterase | Ki | = | 14580.0 | nM | 4.84 | Inhibition of electric eel AChE by LB plot | 19243862 |
| WI-38 | IC50 | = | 20200.0 | nM | 4.7 | Antiproliferative activity against human WI-38 cells assessed as cell growth inh... | 35092899 |
| SK-OV-3 | IC50 | = | 37000.0 | nM | 4.43 | Antiproliferative activity against human SK-OV-3 cells assessed as cell growth i... | 35092899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35092899 | 10.1016/j.ejmech.2022.114141 | T-24 | 51 |
| 35092899 | 10.1016/j.ejmech.2022.114141 | Unchecked | 8 |
| 35092899 | 10.1016/j.ejmech.2022.114141 | ADMET | 6 |
| 35092899 | 10.1016/j.ejmech.2022.114141 | WI-38 | 3 |
| 19243862 | 10.1016/j.ejmech.2009.01.021 | Acetylcholinesterase | 2 |
| 19243862 | 10.1016/j.ejmech.2009.01.021 | Unchecked | 1 |
| 19243862 | 10.1016/j.ejmech.2009.01.021 | Cholinesterase | 1 |
| 35092899 | 10.1016/j.ejmech.2022.114141 | HepG2 | 1 |
| 35092899 | 10.1016/j.ejmech.2022.114141 | MGC-803 | 1 |
| 35092899 | 10.1016/j.ejmech.2022.114141 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine