Compound Detail
CHEMBL4281290
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CCCCC(=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 | CHEMBL4281290 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRMRHDZAMISDAM-RFCPQYNYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
333.3
MW (Da)
-1.90
ALogP
7
HBA
6
HBD
156.6
PSA (Ų)
0.30
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.0
Ki 1 meas. best 6.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase-1 CHEMBL2726 | Ki | 6.62 | 6.62 | 240.0 | 1 |
| Sialidase-1 CHEMBL2726 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
| Sialidase-2 CHEMBL3200 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase-1 | Ki | = | 240.0 | nM | 6.62 | Competitive inhibition of human His6-tagged NEU1 expressed in HEK293 cells using... | 30457869 |
| Sialidase-1 | IC50 | = | 990.0 | nM | 6.0 | Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as... | 30457869 |
| Sialidase-2 | IC50 | = | 33000.0 | nM | 4.48 | Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli usin... | 30457869 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Sialidase-2 | 2 |
| 30457869 | 10.1021/acs.jmedchem.8b01411 | Sialidase-1 | 2 |
| 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