Compound Detail
CHEMBL4454422
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(NC(=O)c4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4454422 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JXUFXUXGPMPFCY-DGWCAWEPSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
537.5
MW (Da)
0.15
ALogP
10
HBA
6
HBD
196.1
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase-3 CHEMBL3046 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| Sialidase-4 CHEMBL4174 | IC50 | 5.43 | 5.43 | 3700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase-3 | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... | - |
| Sialidase-4 | IC50 | = | 3700.0 | nM | 5.43 | Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... | - |
Data from ChEMBL 36 via Core Engine