Compound Detail
CHEMBL4467946
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[N-]=[N+]=NC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4467946 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BYWXTMONYJZRFH-LRGKAINGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
318.2
MW (Da)
-2.18
ALogP
7
HBA
6
HBD
205.3
PSA (Ų)
0.19
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase-3 CHEMBL3046 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| Sialidase-4 CHEMBL4174 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| Sialidase-2 CHEMBL3200 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Sialidase-1 CHEMBL2726 | IC50 | 4.62 | 4.62 | 24000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase-3 | IC50 | = | 4400.0 | nM | 5.36 | Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... | - |
| Sialidase-4 | IC50 | = | 5600.0 | nM | 5.25 | Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... | - |
| Sialidase-2 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of N-terminal MBP tagged human neuraminidase-2 expressed in Escherich... | - |
| Sialidase-1 | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of His6-tagged human neuraminidase-1 expressed in HEK293 cells pre-in... | - |
Data from ChEMBL 36 via Core Engine