Compound Detail
CHEMBL4062382
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
CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(Oc4ccccc4)cc3)nn2)OC(C(=O)O)=C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL4062382 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMZNGGHPZDNESM-DGWCAWEPSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
510.5
MW (Da)
0.69
ALogP
10
HBA
5
HBD
176.3
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase-4 CHEMBL4174 | IC50 | 6.01 | 6.01 | 970.0 | 2 |
| Sialidase-3 CHEMBL3046 | IC50 | 6.0 | 6.0 | 1000.0 | 2 |
| Sialidase-2 CHEMBL3200 | IC50 | 4.08 | 4.08 | 84000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase-4 | IC50 | = | 970.0 | nM | 6.01 | Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli usin... | 29425031 |
| Sialidase-4 | IC50 | = | 970.0 | nM | 6.01 | Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... | - |
| Sialidase-3 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli usin... | 29425031 |
| Sialidase-3 | IC50 | = | 1000.0 | nM | 6.0 | Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... | - |
| Sialidase-2 | IC50 | = | 84000.0 | nM | 4.08 | Inhibition of human N-terminal MBP-fused NEU2 expressed in Escherichia coli usin... | 29425031 |
| Sialidase-2 | IC50 | = | 84000.0 | nM | 4.08 | Inhibition of N-terminal MBP tagged human neuraminidase-2 expressed in Escherich... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29425031 | 10.1021/acs.jmedchem.7b01574 | Sialidase-2 | 1 |
| 29425031 | 10.1021/acs.jmedchem.7b01574 | Sialidase-1 | 1 |
| 29425031 | 10.1021/acs.jmedchem.7b01574 | Sialidase-3 | 1 |
| 29425031 | 10.1021/acs.jmedchem.7b01574 | Sialidase-4 | 1 |
Data from ChEMBL 36 via Core Engine