Compound Detail
CHEMBL4291325
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
CCCCCC(=O)NC[C@@H](O)[C@@H](O)[C@@H]1OC(C(=O)O)=C[C@H](O)[C@H]1NC(=O)CCCCC
Basic Information
| ChEMBL ID | CHEMBL4291325 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KBYKSOPUIHFIQP-WHHUABKHSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
0.20
ALogP
7
HBA
6
HBD
165.4
PSA (Ų)
0.21
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.37
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase-1 CHEMBL2726 | IC50 | 5.37 | 5.37 | 4300.0 | 2 |
| Sialidase-2 CHEMBL3200 | IC50 | 4.58 | 4.58 | 26000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase-1 | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of human His6-tagged NEU1 expressed in HEK293 cells using 4MU-NANA as... | 30457869 |
| Sialidase-1 | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of His6-tagged human neuraminidase-1 expressed in HEK293 cells pre-in... | - |
| Sialidase-2 | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of N-terminal MBP-fused human NEU2 expressed in Escherichia coli usin... | 30457869 |
| Sialidase-2 | IC50 | = | 26000.0 | nM | 4.58 | 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