Compound Detail
CHEMBL4091389
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Nc1ccn([C@@H]2O[C@H](COP(=O)([O-])OC(C(=O)N3CCCCC3)P(=O)([O-])[O-])[C@@H](O)[C@H]2O)c(=O)n1.[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL4091389 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AHHCCFCZEPVPPH-SXPJZQFOSA-K |
| Parent Compound | CHEMBL4116088 |
| Active Moiety | CHEMBL4116088 |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
528.4
MW (Da)
-1.91
ALogP
12
HBA
6
HBD
244.2
PSA (Ų)
0.20
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactoside alpha-2,6-sialyltransferase 1 CHEMBL3596075 | Ki | 7.7 | 7.525 | 20.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-galactoside alpha-2,6-sialyltransferase 1 | Ki | = | 20.0 | nM | 7.7 | Inhibition of recombinant human N-terminal His-tagged ST6Gal-1 (44 to 406 residu... | 28165727 |
| Beta-galactoside alpha-2,6-sialyltransferase 1 | Ki | = | 45.0 | nM | 7.35 | Inhibition of recombinant human N-terminal His-tagged ST6Gal-1 (44 to 406 residu... | 28165727 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28165727 | 10.1021/acs.jmedchem.6b01644 | Beta-galactoside alpha-2,6-sialyltransferase 1 | 6 |
Data from ChEMBL 36 via Core Engine