Compound Detail
CHEMBL3415947
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C1=C[C@H]2[C@H]3[C@H]4[C@@H]1[C@@H]1[C@H]2[C@@H]2[C@H]3[C@@H]3CNC[C@@H]3[C@H]4[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3415947 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWKNYZRPASAPGY-ADKSMTRFSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
225.3
MW (Da)
1.62
ALogP
1
HBA
1
HBD
12.0
PSA (Ų)
0.62
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.58
EC50 1 meas. best 6.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.43 | 6.43 | 370.0 | 1 |
| Matrix protein 2 CHEMBL1932894 | IC50 | 5.58 | 5.58 | 2600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 370.0 | nM | 6.43 | Antiviral activity against Influenza A virus (A/HK/7/87(H3N2)) infected in MDCK ... | 25899336 |
| Matrix protein 2 | IC50 | = | 2600.0 | nM | 5.58 | Inhibition of wild type Influenza A virus (A/udorn/1972(H3N2)) M2 channel expres... | 25899336 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25899336 | 10.1016/j.ejmech.2015.04.030 | Matrix protein 2 | 5 |
| 25899336 | 10.1016/j.ejmech.2015.04.030 | NON-PROTEIN TARGET | 4 |
| 25899336 | 10.1016/j.ejmech.2015.04.030 | Influenza A virus | 2 |
| 25899336 | 10.1016/j.ejmech.2015.04.030 | MDCK | 2 |
| 25899336 | 10.1016/j.ejmech.2015.04.030 | Influenza B virus | 1 |
Data from ChEMBL 36 via Core Engine