Compound Detail
CHEMBL4776007
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CC(=O)N[C@H]1[C@@H](Oc2ccccc2)OC([C@@H](OP(=O)([O-])OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)P(=O)([O-])[O-])=C[C@@H]1O.[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4776007 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AUKRTEJKPBDVMA-IJVHBUDFSA-K |
| Parent Compound | CHEMBL4802311 |
| Active Moiety | CHEMBL4802311 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
664.5
MW (Da)
-1.73
ALogP
15
HBA
8
HBD
291.7
PSA (Ų)
0.12
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 7.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactoside alpha-2,6-sialyltransferase 1 CHEMBL4276 | Ki | 7.54 | 7.54 | 29.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-galactoside alpha-2,6-sialyltransferase 1 | Ki | = | 29.0 | nM | 7.54 | Inhibition of rat liver ST6Gal-1 by HPLC-based assay | 32616185 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32616185 | 10.1016/j.bmc.2020.115561 | Beta-galactoside alpha-2,6-sialyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine