Compound Detail
CHEMBL4454277
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(CNC(=O)c3ccccc3)nn2)OC(C(=O)O)=C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4454277 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XHRCPSHYBDBWPD-ZPKKHLQPSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
475.5
MW (Da)
-1.84
ALogP
10
HBA
6
HBD
196.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase-4 CHEMBL4174 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| Sialidase-3 CHEMBL3046 | IC50 | 4.82 | 4.82 | 15000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase-4 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... | - |
| Sialidase-3 | IC50 | = | 15000.0 | nM | 4.82 | Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... | - |
Data from ChEMBL 36 via Core Engine