Compound Detail
CHEMBL4277391
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O=C(Cn1cc(-c2ccc(F)cc2)nn1)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 | CHEMBL4277391 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGAGNLIBMJPZBH-NYMASUJMSA-N |
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
452.4
MW (Da)
-1.99
ALogP
10
HBA
6
HBD
187.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase-2 CHEMBL3200 | IC50 | 5.35 | 5.345 | 4500.0 | 2 |
| Sialidase-4 CHEMBL4174 | IC50 | 4.0 | 4.0 | 100000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase-2 | IC50 | = | 4500.0 | nM | 5.35 | Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli usin... | 30457869 |
| Sialidase-2 | IC50 | = | 4600.0 | nM | 5.34 | Inhibition of N-terminal MBP tagged human neuraminidase-2 expressed in Escherich... | - |
| Sialidase-4 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of MBP-fused human NEU4 expressed in Escherichia coli using 4MU-NANA ... | 30457869 |
| Sialidase-4 | IC50 | = | 100000.0 | nM | 4.0 | Inhibition of N-terminal GST tagged human neuraminidase-4 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