Compound Detail
CHEMBL449993
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Basic Information
| ChEMBL ID | CHEMBL449993 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VCWLZDVWHQVAJU-NEPJUHHUSA-N |
5
Targets
7
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
254.3
MW (Da)
2.92
ALogP
3
HBA
1
HBD
63.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 4.81
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty acid synthase CHEMBL3783 | IC50 | 4.81 | 4.81 | 15530.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 4.66 | 4.66 | 21900.0 | 1 |
| Fatty acid synthase CHEMBL4158 | IC50 | 4.49 | 4.36 | 32430.0 | 2 |
| KB CHEMBL398 | IC50 | 4.44 | 4.44 | 36500.0 | 1 |
| Fatty acid synthase CHEMBL1795136 | IC50 | 4.1 | 4.1 | 80000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty acid synthase | IC50 | = | 15530.0 | nM | 4.81 | Inhibition of rat liver FAS by Coomassie blue staining | 19223187 |
| Fatty acid synthase | IC50 | = | 15530.0 | nM | 4.81 | Inhibition of Sprague-Dawley rat liver fatty acid synthase | 19097781 |
| Unchecked | IC50 | = | 21900.0 | nM | 4.66 | Inhibition of human FAO | 21504156 |
| Fatty acid synthase | IC50 | = | 32430.0 | nM | 4.49 | Inhibition of FASN in human A375 cells | 21726077 |
| KB | IC50 | = | 36500.0 | nM | 4.44 | Cytotoxicity in human KB cells | 21504156 |
| Fatty acid synthase | IC50 | = | 59000.0 | nM | 4.23 | Inhibition of human recombinant FASN thioesterase domain | 21726077 |
| Fatty acid synthase | IC50 | = | 80000.0 | nM | 4.1 | Inhibition of chicken liver FASN ketoreductase activity | 21726077 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18026094 | 10.1038/nchembio.2007.54 | Unchecked | 6 |
| 21726077 | 10.1021/jm2005805 | Fatty acid synthase | 3 |
| 21504156 | 10.1021/jm100809g | Carnitine O-palmitoyltransferase 1, liver isoform | 3 |
| 19223187 | 10.1016/j.bmc.2009.01.050 | ADMET | 2 |
| 19097781 | 10.1016/j.bmcl.2008.12.010 | ADMET | 2 |
| 22559865 | 10.1021/jm2016045 | Mus musculus | 2 |
| 21504156 | 10.1021/jm100809g | Unchecked | 2 |
| 21504156 | 10.1021/jm100809g | Mus musculus | 2 |
| 19223187 | 10.1016/j.bmc.2009.01.050 | Fatty acid synthase | 1 |
| 19097781 | 10.1016/j.bmcl.2008.12.010 | Fatty acid synthase | 1 |
| 18026094 | 10.1038/nchembio.2007.54 | Danio rerio | 1 |
| 22365411 | 10.1016/j.ejmech.2012.02.010 | Rotavirus | 1 |
| 22365411 | 10.1016/j.ejmech.2012.02.010 | ADMET | 1 |
| 21504156 | 10.1021/jm100809g | KB | 1 |
| 21504156 | 10.1021/jm100809g | Hepatocyte | 1 |
Data from ChEMBL 36 via Core Engine