Compound Detail
CHEMBL395451
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O=C1C2CC3CC1CC(C(=O)Nc1ccc(-c4nc5cc(NC(=O)C67CC8CC(C6)C(=O)C(C8)C7)ncc5[nH]4)cc1)(C3)C2
Basic Information
| ChEMBL ID | CHEMBL395451 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NACRCYLOROPMDK-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
577.7
MW (Da)
5.29
ALogP
6
HBA
3
HBD
133.9
PSA (Ų)
0.38
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 7.35 | 7.35 | 45.0 | 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 |
| Simian virus 40 CHEMBL613051 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 45.0 | nM | 7.35 | 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 |
| Simian virus 40 | IC50 | = | 1000.0 | nM | 6.0 | Antiviral activity against SV40-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