Compound Detail
CHEMBL1234647
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CC(=O)N[C@H]1[C@H]([C@H](O)[C@H](O)CO)O[C@](OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)[C@H](O)[C@@H]2O)(C(=O)O)C[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL1234647 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXCIAUNLDRJGJZ-BILDWYJOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
614.5
MW (Da)
-5.27
ALogP
17
HBA
10
HBD
322.9
PSA (Ų)
0.10
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 35000.0 | nM | 4.46 | Inhibitory concentration at which there is accumulation of UDP-[3H]-GlcNAc in th... | 8709123 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8709123 | 10.1021/jm960175c | NON-PROTEIN TARGET | 1 |
| 8709123 | 10.1021/jm960175c | Unchecked | 1 |
| 32616185 | 10.1016/j.bmc.2020.115561 | Beta-galactoside alpha-2,6-sialyltransferase 1 | 1 |
| 34778769 | 10.1039/D1MD00079A | Beta-galactoside alpha-2,6-sialyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine