Compound Detail
CHEMBL4793980
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COc1ccc2c(CC(=O)N[C@@H](CC(=O)O)C(=O)O[C@@H]3CC[C@@]4(C)[C@H](CC[C@@H]5[C@@H]4CC[C@]4(C)[C@@H]([C@H](C)CCC(=O)OCCOCCOCCOCCN=[N+]=[N-])CC[C@@H]54)C3)cc(=O)oc2c1
Basic Information
| ChEMBL ID | CHEMBL4793980 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LFYWGOUERPZDHG-GWEGPRQLSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
909.1
MW (Da)
7.19
ALogP
13
HBA
2
HBD
234.9
PSA (Ų)
0.03
QED
3
Ro5 Violations
24
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactoside alpha-2,6-sialyltransferase 1 CHEMBL3596075 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-galactoside alpha-2,6-sialyltransferase 1 | IC50 | = | 5000.0 | nM | 5.3 | Inhibition of human alpha-2,6-ST6GAL1 assessed as reduction in sialylated-produc... | 33371679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33371679 | 10.1021/acs.jmedchem.0c01477 | Unchecked | 2 |
| 33371679 | 10.1021/acs.jmedchem.0c01477 | CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase | 1 |
| 33371679 | 10.1021/acs.jmedchem.0c01477 | Beta-galactoside alpha-2,6-sialyltransferase 1 | 1 |
| 33371679 | 10.1021/acs.jmedchem.0c01477 | Sialyltransferase ST3Gal-I | 1 |
| 33371679 | 10.1021/acs.jmedchem.0c01477 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine