Compound Detail
CHEMBL3596256
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NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL3596256 |
| Phase | Preclinical |
| Structure Type | BOTH |
| InChI Key | HWAGPPNCQOIQQB-ZSDKEGLESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
934.0
MW (Da)
2.23
ALogP
8
HBA
12
HBD
315.1
PSA (Ų)
0.05
QED
2
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Protein |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 CHEMBL3596074 | Ki | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 | Ki | = | 1100.0 | nM | 5.96 | Inhibition of ST3Gal 1 (unknown origin) expressed in High Five cells | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00086B | CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 | 1 |
Data from ChEMBL 36 via Core Engine