Compound Detail
CHEMBL3125437
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Basic Information
| ChEMBL ID | CHEMBL3125437 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GLDVIKFETPAZNV-UHFFFAOYSA-N |
4
Targets
7
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
390.5
MW (Da)
5.89
ALogP
4
HBA
2
HBD
70.7
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.46 | 5.915 | 350.0 | 2 |
| Neuraminidase CHEMBL6135 | IC50 | 5.55 | 5.14 | 2820.0 | 3 |
| HepG2 CHEMBL395 | IC50 | 5.25 | 5.25 | 5650.0 | 1 |
| SW480 CHEMBL612544 | IC50 | 4.98 | 4.98 | 10500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 350.0 | nM | 6.46 | Inhibition of Clostridium perfringens neuraminidase by chemiluminescence based a... | 24313801 |
| Neuraminidase | IC50 | = | 2820.0 | nM | 5.55 | Inhibition of Influenza A virus (A/Puerto Rico/8/1934(H1N1)) neuraminidase by ch... | 24313801 |
| Unchecked | IC50 | = | 4230.0 | nM | 5.37 | Inhibition of Clostridium perfringens neuraminidase by fluorescence based assay | 24313801 |
| HepG2 | IC50 | = | 5650.0 | nM | 5.25 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... | 28522265 |
| Neuraminidase | IC50 | = | 9180.0 | nM | 5.04 | Inhibition of Influenza A virus (A/Hong Kong/1/1968(H3N2)) neuraminidase by chem... | 24313801 |
| SW480 | IC50 | = | 10500.0 | nM | 4.98 | Cytotoxicity against human SW480 cells assessed as reduction in cell viability a... | 28522265 |
| Neuraminidase | IC50 | = | 14700.0 | nM | 4.83 | Inhibition of Influenza A virus J/8178/09 neuraminidase by chemiluminescence bas... | 24313801 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24313801 | 10.1021/np400817j | Neuraminidase | 5 |
| 24313801 | 10.1021/np400817j | Unchecked | 2 |
| 24313801 | 10.1021/np400817j | No relevant target | 2 |
| 24313801 | 10.1021/np400817j | Influenza A virus | 2 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | SW480 | 2 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | HepG2 | 2 |
| 24313801 | 10.1021/np400817j | MDCK | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | MCF7 | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | L02 | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | HEK-293T | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | RAW264.7 | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | Unchecked | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | Tyrosine-protein phosphatase non-receptor type 1 | 1 |
| 28522265 | 10.1016/j.bmc.2017.05.009 | Mushroom tyrosinase | 1 |
| 28835349 | 10.1016/j.bmc.2017.08.018 | Nuclear factor erythroid 2-related factor 2 | 1 |
Data from ChEMBL 36 via Core Engine