Compound Detail
CHEMBL3629693
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CC(=O)N[C@H]1C[C@@H](C(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]1OCc1ccccc1.[Na+].[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL3629693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AWDASZHUUNMKJV-DLTLTIDKSA-K |
| Parent Compound | CHEMBL3629886 |
| Active Moiety | CHEMBL3629886 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
648.5
MW (Da)
-0.42
ALogP
13
HBA
7
HBD
262.2
PSA (Ų)
0.14
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactoside alpha-2,6-sialyltransferase 1 CHEMBL3596075 | Ki | 5.82 | 5.82 | 1510.0 | 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 | = | 1510.0 | nM | 5.82 | Competitive inhibition of human recombinant ST6Gal-1 using CMP-Neu5Ac and p-nitr... | 26406919 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26406919 | 10.1021/acs.jmedchem.5b01181 | Beta-galactoside alpha-2,6-sialyltransferase 1 | 4 |
Data from ChEMBL 36 via Core Engine