Compound Detail
CHEMBL4076483
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CCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(C)=O
Basic Information
| ChEMBL ID | CHEMBL4076483 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XVGFMAMZJCDOSQ-HFTJKPBSSA-N |
1
Targets
12
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
-1.75
ALogP
7
HBA
6
HBD
165.4
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 11 meas. best 5.47
Ki 1 meas. best 6.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase-1 CHEMBL2726 | Ki | 6.08 | 6.08 | 830.0 | 1 |
| Sialidase-1 CHEMBL2726 | IC50 | 5.47 | 5.316 | 3400.0 | 5 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase-1 | Ki | = | 830.0 | nM | 6.08 | Non-competitive inhibition of human His6-tagged NEU1 expressed in HEK293 cells u... | 30457869 |
| Sialidase-1 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as... | 30457869 |
| Sialidase-1 | IC50 | = | 3400.0 | nM | 5.47 | Inhibition of His6-tagged human neuraminidase-1 expressed in HEK293 cells pre-in... | - |
| Sialidase-1 | IC50 | = | 3740.0 | nM | 5.43 | Inhibition of NEU1 in HAEC | 35170942 |
| Sialidase-1 | IC50 | = | 4820.0 | nM | 5.32 | Inhibition of NEU1 in HLF | 35170942 |
| Sialidase-1 | IC50 | = | 13000.0 | nM | 4.89 | Inhibition of NEU1 in HPMEC | 35170942 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35170942 | 10.1021/acs.jmedchem.1c01612 | Sialidase-1 | 3 |
| 29425031 | 10.1021/acs.jmedchem.7b01574 | No relevant target | 2 |
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Sialidase-1 | 2 |
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Sialidase-2 | 2 |
| 29425031 | 10.1021/acs.jmedchem.7b01574 | Sialidase-2 | 1 |
| 29425031 | 10.1021/acs.jmedchem.7b01574 | Sialidase-3 | 1 |
| 29425031 | 10.1021/acs.jmedchem.7b01574 | Sialidase-4 | 1 |
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Sialidase-3 | 1 |
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Sialidase-4 | 1 |
Data from ChEMBL 36 via Core Engine