Compound Detail
CHEMBL338988
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O=C(O[C@H]1Cc2c(O)cc(O)cc2O[C@H]1c1cc(O)c(O)c(O)c1)c1cc(O)c(O)c(O)c1
Basic Information
| ChEMBL ID | CHEMBL338988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMBWREPUVVBILR-RXVVDRJESA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
458.4
MW (Da)
2.23
ALogP
11
HBA
8
HBD
197.4
PSA (Ų)
0.21
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.16
Ki 1 meas. best 6.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-secretase 1 CHEMBL4822 | Ki | 6.68 | 6.68 | 210.0 | 1 |
| Alpha-(1,3)-fucosyltransferase 7 CHEMBL3596077 | IC50 | 6.16 | 6.16 | 700.0 | 1 |
| Beta-secretase 1 CHEMBL4822 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Alpha-(1,3)-fucosyltransferase 4 CHEMBL4996 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase CHEMBL3596076 | IC50 | 5.57 | 5.57 | 2700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Beta-secretase 1 | Ki | = | 210.0 | nM | 6.68 | Inhibitory activity against recombinant human Beta-secretase 1 | 14592472 |
| Alpha-(1,3)-fucosyltransferase 7 | IC50 | = | 700.0 | nM | 6.16 | Inhibition of FucT-7 (unknown origin) | - |
| Beta-secretase 1 | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of human Beta-secretase 1 | 14592472 |
| Alpha-(1,3)-fucosyltransferase 4 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of FucT-4 (unknown origin) | - |
| CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of ST3N (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14592472 | 10.1016/j.bmcl.2003.09.018 | Beta-secretase 1 | 2 |
| - | 10.1039/C4MD00086B | CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase | 1 |
| - | 10.1039/C4MD00086B | Alpha-(1,3)-fucosyltransferase 7 | 1 |
| - | 10.1039/C4MD00086B | Alpha-(1,3)-fucosyltransferase 4 | 1 |
Data from ChEMBL 36 via Core Engine