Compound Detail
CHEMBL608046
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Nc1nc(O)c2ncn(C3O[C@H](COP(=O)(O)OP(=O)(O)OCc4cn(CCCC(=O)NC(Cc5ccccc5)c5ccccc5)nn4)[C@@H](O)[C@H]3O)c2n1
Basic Information
| ChEMBL ID | CHEMBL608046 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPTYAJAIOKEOCT-HXFPNWOQSA-N |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
789.6
MW (Da)
1.66
ALogP
18
HBA
7
HBD
301.6
PSA (Ų)
0.07
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.4
Ki 1 meas. best 5.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 CHEMBL4443 | Ki | 5.97 | 5.97 | 1069.0 | 1 |
| 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 CHEMBL4443 | IC50 | 5.4 | 5.4 | 3957.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 | Ki | = | 1069.0 | nM | 5.97 | Compound was tested for binding affinity against Fucosyltransferase 6 | 15149672 |
| 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 | IC50 | = | 3957.0 | nM | 5.4 | Inhibitory concentration required against Fucosyltransferase 6 | 15149672 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15149672 | 10.1016/j.bmcl.2004.04.001 | 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 | 2 |
Data from ChEMBL 36 via Core Engine