Compound Detail
CHEMBL393953
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O=C(Nc1ccccn1)c1ccc2[nH]c(-c3ccc(NC(=O)C45CC6CC(CC(C6)C4)C5)cc3F)nc2c1
Basic Information
| ChEMBL ID | CHEMBL393953 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCKKPKFDUQCFFO-UHFFFAOYSA-N |
8
Targets
8
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
509.6
MW (Da)
6.17
ALogP
4
HBA
3
HBD
99.8
PSA (Ų)
0.30
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Modoc virus CHEMBL612946 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Murine hepatitis virus CHEMBL613733 | IC50 | 7.22 | 7.22 | 60.0 | 1 |
| Human alphaherpesvirus 2 CHEMBL370 | IC50 | 6.82 | 6.82 | 150.0 | 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 |
| Enterovirus CHEMBL613749 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| Vaccinia virus CHEMBL613493 | IC50 | 6.22 | 6.22 | 600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 10.0 | nM | 8.0 | Inhibition of IgE production in antigen-sensitized BALB/c mouse spleen cells | 17973358 |
| Murine hepatitis virus | IC50 | = | 60.0 | nM | 7.22 | Antiviral activity against mouse hepatitis virus-infected NCTC clone-1469 cells | 17973358 |
| Modoc virus | IC50 | = | 60.0 | nM | 7.22 | Antiviral activity against Modoc virus-infected HeLa-H1 cells | 17973358 |
| Human alphaherpesvirus 2 | IC50 | = | 150.0 | nM | 6.82 | Antiviral activity against HSV2-infected Vero 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 |
| Enterovirus | IC50 | = | 400.0 | nM | 6.4 | Antiviral activity against Rhinovirus-infected HeLa-H1 cells | 17973358 |
| Vaccinia virus | IC50 | = | 600.0 | nM | 6.22 | Antiviral activity against Vaccinia 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