Compound Detail
CHEMBL4064112
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)Cn2cc(-c3ccc(C(=O)O)cc3)nn2)OC(C(=O)O)=C[C@@H]1NC(=N)N
Basic Information
| ChEMBL ID | CHEMBL4064112 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZRSHDFLAAXMUPG-SEYFSXTGSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
503.5
MW (Da)
-1.91
ALogP
10
HBA
8
HBD
246.0
PSA (Ų)
0.14
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sialidase-3 CHEMBL3046 | IC50 | 6.21 | 6.21 | 610.0 | 2 |
| Sialidase-4 CHEMBL4174 | IC50 | 4.62 | 4.62 | 24000.0 | 2 |
| Sialidase-2 CHEMBL3200 | IC50 | 4.35 | 4.35 | 45000.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sialidase-3 | IC50 | = | 610.0 | nM | 6.21 | Inhibition of human N-terminal MBP-fused NEU3 expressed in Escherichia coli usin... | 29425031 |
| Sialidase-3 | IC50 | = | 610.0 | nM | 6.21 | Inhibition of N-terminal MBP tagged human neuraminidase-3 expressed in Escherich... | - |
| Sialidase-4 | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of human N-terminal MBP-fused NEU4 expressed in Escherichia coli usin... | 29425031 |
| Sialidase-4 | IC50 | = | 24000.0 | nM | 4.62 | Inhibition of N-terminal GST tagged human neuraminidase-4 expressed in Escherich... | - |
| Sialidase-2 | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of human N-terminal MBP-fused NEU2 expressed in Escherichia coli usin... | 29425031 |
| Sialidase-2 | IC50 | = | 45000.0 | nM | 4.35 | 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 |
| 29425031 | 10.1021/acs.jmedchem.7b01574 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine