Compound Detail
CHEMBL4293261
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CCC(CC)[C@H](NC(C)=O)[C@@H]1[C@H](OC(=O)NCCCN)[C@@H](C(=O)O)C[C@H]1NC(=N)N.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4293261 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INDGWLGCZCKEJP-UIDTYADTSA-N |
| Parent Compound | CHEMBL4302204 |
| Active Moiety | CHEMBL4302204 |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
428.5
MW (Da)
-0.06
ALogP
6
HBA
7
HBD
192.7
PSA (Ų)
0.14
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.59
IC50 2 meas. best 9.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL1287610 | IC50 | 9.03 | 9.03 | 0.9 | 1 |
| Influenza A virus CHEMBL613740 | EC50 | 8.59 | 7.49 | 2.6 | 2 |
| Neuraminidase CHEMBL6135 | IC50 | 7.46 | 7.46 | 34.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 0.94 | nM | 9.03 | Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase pre-incubated f... | 29324342 |
| Influenza A virus | EC50 | = | 2.58 | nM | 8.59 | Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) infected in MDCK... | 29324342 |
| Neuraminidase | IC50 | = | 34.3 | nM | 7.46 | Inhibition of Influenza A virus (A/WSN/1933(H1N1)) neuraminidase H275Y mutant pr... | 29324342 |
| Influenza A virus | EC50 | = | 405.0 | nM | 6.39 | Antiviral activity against Influenza A virus (A/WSN/1933(H1N1)) harboring neuram... | 29324342 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29324342 | 10.1016/j.ejmech.2017.12.072 | Neuraminidase | 2 |
| 29324342 | 10.1016/j.ejmech.2017.12.072 | Influenza A virus | 2 |
| 29324342 | 10.1016/j.ejmech.2017.12.072 | MDCK | 1 |
Data from ChEMBL 36 via Core Engine