Compound Detail
CHEMBL14253
ACETONE Enter ChEMBL ID:
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Basic Information
| ChEMBL ID | CHEMBL14253 |
| Name | ACETONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CSCPPACGZOOCGX-UHFFFAOYSA-N |
2
Targets
3
Activities
3
Assay Types
0
PK Parameters
18
Publications
9
Known Names
Molecular Properties
58.1
MW (Da)
0.60
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.40
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Achiral |
Activity Summary
EC50 1 meas.
IC50 1 meas. best 5.12
Ki 1 meas. best 4.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Influenza A virus CHEMBL613740 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.52 | 4.52 | 30000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Influenza A virus | IC50 | = | 7500.0 | nM | 5.12 | Antiviral activity against amantadine/rimantadine-resistant Influenza A virus (A... | 29716780 |
| Unchecked | Ki | = | 30000.0 | nM | 4.52 | Compound was tested for binding affinity against hydroxynitrile lyase | 12036355 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3885881 | Rattus norvegicus | 540 |
| 3599019 | 10.1021/jm00390a002 | No relevant target | 6 |
| 2033592 | 10.1021/jm00109a021 | ADMET | 4 |
| 17544548 | 10.1016/j.ejmech.2007.04.002 | ADMET | 3 |
| 894678 | 10.1021/jm00218a017 | No relevant target | 2 |
| 18558667 | 10.1021/jm701549s | No relevant target | 2 |
| 19056282 | 10.1016/j.bmc.2008.11.040 | ADMET | 1 |
| 29331487 | 10.1016/j.ejmech.2017.09.072 | No relevant target | 1 |
| 29716780 | 10.1016/j.bmcl.2018.04.057 | Influenza A virus | 1 |
| 21244021 | 10.1021/np100730b | Legionella pneumophila | 1 |
| 21244021 | 10.1021/np100730b | Microbotryum violaceum | 1 |
| 8941388 | 10.1021/jm960163r | ADMET | 1 |
| 15857133 | 10.1021/jm048980b | No relevant target | 1 |
| 15780639 | 10.1016/j.bmcl.2005.01.070 | Mus musculus | 1 |
| 12672239 | 10.1021/jm021077w | Oryctolagus cuniculus | 1 |
| 2033592 | 10.1021/jm00109a021 | Lithobates pipiens | 1 |
| 12036355 | 10.1021/jm0200299 | Unchecked | 1 |
| 3882967 | 10.1021/jm00381a013 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine