Compound Detail
CHEMBL397885
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O=C(NC12CC3CC(C1)C(=O)C(C3)C2)c1cc2nc(-c3ccc(NC(=O)C45CC6CC(CC(O)(C6)C4)C5)cc3)[nH]c2cn1
Basic Information
| ChEMBL ID | CHEMBL397885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SZKLEOCFGGBOCL-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
579.7
MW (Da)
4.77
ALogP
6
HBA
4
HBD
137.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Enterovirus CHEMBL613749 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
| San Angelo virus CHEMBL612551 | IC50 | 6.7 | 6.7 | 200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Enterovirus | IC50 | = | 100.0 | nM | 7.0 | Antiviral activity against Rhinovirus-infected HeLa-H1 cells | 17973358 |
| Unchecked | IC50 | = | 140.0 | nM | 6.85 | Inhibition of IgE production in antigen-sensitized BALB/c mouse spleen cells | 17973358 |
| NON-PROTEIN TARGET | IC50 | = | 200.0 | nM | 6.7 | Antiviral activity against California encephalitis virus-infected Vero cells | 17973358 |
| San Angelo virus | IC50 | = | 200.0 | nM | 6.7 | Antiviral activity against San Angelo virus-infected Vero cells | 17973358 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17973358 | 10.1021/jm0704907 | Unchecked | 1 |
| 17973358 | 10.1021/jm0704907 | Human alphaherpesvirus 2 | 1 |
| 17973358 | 10.1021/jm0704907 | Vaccinia virus | 1 |
| 17973358 | 10.1021/jm0704907 | Vesicular stomatitis virus | 1 |
| 17973358 | 10.1021/jm0704907 | NON-PROTEIN TARGET | 1 |
| 17973358 | 10.1021/jm0704907 | San Angelo virus | 1 |
| 17973358 | 10.1021/jm0704907 | Simian virus 40 | 1 |
| 17973358 | 10.1021/jm0704907 | Murine hepatitis virus | 1 |
| 17973358 | 10.1021/jm0704907 | Modoc virus | 1 |
| 17973358 | 10.1021/jm0704907 | Enterovirus | 1 |
Data from ChEMBL 36 via Core Engine