Compound Detail
CHEMBL2322359
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COCCN(C)c1cc2nc(-c3cc(C(=O)N4CCC(c5ccc(C#N)cc5)CC4)c(C)cc3C)[nH]c2cn1
Basic Information
| ChEMBL ID | CHEMBL2322359 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGKBAEBXMLYHNN-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
522.6
MW (Da)
5.22
ALogP
6
HBA
1
HBD
98.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.24
EC50 1 meas. best 7.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty acid synthase CHEMBL4158 | IC50 | 7.24 | 7.23 | 58.0 | 2 |
| Hepatitis C virus CHEMBL379 | EC50 | 7.08 | 7.08 | 84.0 | 1 |
| Fatty acid synthase CHEMBL3783 | IC50 | 6.5 | 6.5 | 316.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty acid synthase | IC50 | = | 58.0 | nM | 7.24 | Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a hum... | - |
| Fatty acid synthase | IC50 | = | 60.0 | nM | 7.22 | Inhibition of human FASN assessed as release of co-enzyme A | 24900571 |
| Hepatitis C virus | EC50 | = | 84.0 | nM | 7.08 | Antiviral activity against HCV1b infected in human HuH7 cells assessed as inhibi... | 24900571 |
| Fatty acid synthase | IC50 | = | 316.0 | nM | 6.5 | Inhibition of rat FASN assessed as release of co-enzyme A | 24900571 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900571 | 10.1021/ml300335r | Fatty acid synthase | 2 |
| 24900571 | 10.1021/ml300335r | Unchecked | 1 |
| 24900571 | 10.1021/ml300335r | Huh-7 | 1 |
| 24900571 | 10.1021/ml300335r | Hepatitis C virus | 1 |
Data from ChEMBL 36 via Core Engine