Compound Detail
CHEMBL2322368
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Cc1cc(C)c(-c2nc3cc(N4CCN(C)CC4)ncc3[nH]2)cc1C(=O)N1CCC(c2ccc(C#N)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL2322368 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZQALFTKLHBJFCJ-UHFFFAOYSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
4.89
ALogP
6
HBA
1
HBD
92.2
PSA (Ų)
0.40
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.37
EC50 1 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Fatty acid synthase CHEMBL4158 | IC50 | 6.37 | 6.185 | 430.0 | 2 |
| Hepatitis C virus CHEMBL379 | EC50 | 6.28 | 6.28 | 520.0 | 1 |
| Fatty acid synthase CHEMBL3783 | IC50 | 5.42 | 5.42 | 3840.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Fatty acid synthase | IC50 | = | 430.0 | nM | 6.37 | Inhibition of human FASN assessed as release of co-enzyme A | 24900571 |
| Hepatitis C virus | EC50 | = | 520.0 | nM | 6.28 | Antiviral activity against HCV1b infected in human HuH7 cells assessed as inhibi... | 24900571 |
| Fatty acid synthase | IC50 | = | 990.0 | nM | 6.0 | Biochemical Assay: The FASN enzyme was isolated from SKBr3 cells. SKBr3 is a hum... | - |
| Fatty acid synthase | IC50 | = | 3840.0 | nM | 5.42 | 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