Compound Detail
CHEMBL4292800
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CN(C)c1ccc(-c2cn(CC(=O)N[C@H]3[C@H]([C@H](O)[C@H](O)CO)OC(C(=O)O)=C[C@@H]3O)nn2)cc1
Basic Information
| ChEMBL ID | CHEMBL4292800 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KFFPNNIJIGOPQI-MZCHELMPSA-N |
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
477.5
MW (Da)
-2.06
ALogP
11
HBA
6
HBD
190.5
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase-4 CHEMBL4174 | IC50 | 4.44 | 4.44 | 36000.0 | 2 |
| Sialidase-3 CHEMBL3046 | IC50 | 4.34 | 4.34 | 46000.0 | 2 |
| Sialidase-2 CHEMBL3200 | IC50 | 4.12 | 4.12 | 76000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase-4 | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of MBP-fused human NEU4 expressed in Escherichia coli using 4MU-NANA ... | 30457869 |
| Sialidase-4 | IC50 | = | 36000.0 | nM | 4.44 | Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... | - |
| Sialidase-3 | IC50 | = | 46000.0 | nM | 4.34 | Inhibition of N-terminal MBP-fused human NEU3 expressed in Escherichia coli usin... | 30457869 |
| Sialidase-3 | IC50 | = | 46000.0 | nM | 4.34 | Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... | - |
| Sialidase-2 | IC50 | = | 76000.0 | nM | 4.12 | Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli usin... | 30457869 |
| Sialidase-2 | IC50 | = | 76000.0 | nM | 4.12 | Inhibition of N-terminal MBP tagged human neuraminidase-2 expressed in Escherich... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Sialidase-1 | 1 |
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Sialidase-2 | 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