Compound Detail
CHEMBL2204386
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Basic Information
| ChEMBL ID | CHEMBL2204386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYPJOHFWCNIBKZ-RMKNXTFCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
406.5
MW (Da)
5.39
ALogP
5
HBA
3
HBD
87.0
PSA (Ų)
0.35
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuraminidase CHEMBL6135 | IC50 | 6.6 | 6.24 | 250.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuraminidase | IC50 | = | 250.0 | nM | 6.6 | Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by ch... | 24313801 |
| Neuraminidase | IC50 | = | 1310.0 | nM | 5.88 | Inhibition of oseltamivir-resistant Influenza A virus H1N1 B/55/08 neuraminidase... | 24313801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24313801 | 10.1021/np400817j | Neuraminidase | 4 |
| 24313801 | 10.1021/np400817j | Influenza A virus | 2 |
| 22280816 | 10.1016/j.ejmech.2011.12.029 | Mycobacterium tuberculosis | 1 |
| 24313801 | 10.1021/np400817j | MDCK | 1 |
| 28140583 | 10.1021/acs.jnatprod.6b00783 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 28140583 | 10.1021/acs.jnatprod.6b00783 | Tyrosinase | 1 |
| 28140583 | 10.1021/acs.jnatprod.6b00783 | Nuclear factor erythroid 2-related factor 2 | 1 |
| 28140583 | 10.1021/acs.jnatprod.6b00783 | RAW264.7 | 1 |
| 28140583 | 10.1021/acs.jnatprod.6b00783 | Unchecked | 1 |
| 28140583 | 10.1021/acs.jnatprod.6b00783 | HepG2 | 1 |
| 28140583 | 10.1021/acs.jnatprod.6b00783 | A549 | 1 |
| 28140583 | 10.1021/acs.jnatprod.6b00783 | MCF7 | 1 |
| 28140583 | 10.1021/acs.jnatprod.6b00783 | SW480 | 1 |
Data from ChEMBL 36 via Core Engine