Compound Detail
CHEMBL1170899
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C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc(C=O)c(C=O)c1O2
Basic Information
| ChEMBL ID | CHEMBL1170899 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WIGGVNIABVHHCS-QJAXDWLUSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
3.92
ALogP
5
HBA
2
HBD
83.8
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.21
Ki 2 meas. best 5.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactoside alpha-2,6-sialyltransferase 1 CHEMBL3596075 | IC50 | 6.21 | 6.21 | 610.0 | 1 |
| CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 CHEMBL3596074 | IC50 | 5.17 | 5.17 | 6700.0 | 1 |
| 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT5 CHEMBL3146 | Ki | 5.01 | 4.99 | 9700.0 | 2 |
| CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase CHEMBL3596076 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
| 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT5 CHEMBL3146 | IC50 | 4.95 | 4.95 | 11300.0 | 1 |
| 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 CHEMBL4443 | IC50 | 4.68 | 4.68 | 20900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00086B | 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT5 | 3 |
| 19299148 | 10.1016/j.bmc.2009.02.050 | Plasmodium falciparum | 1 |
| - | 10.1039/C4MD00086B | CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 | 1 |
| - | 10.1039/C4MD00086B | 4-galactosyl-N-acetylglucosaminide 3-alpha-L-fucosyltransferase FUT6 | 1 |
| - | 10.1039/C4MD00086B | CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase | 1 |
| - | 10.1039/C4MD00086B | Beta-galactoside alpha-2,6-sialyltransferase 1 | 1 |
| 35461019 | 10.1016/j.ejmech.2022.114361 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine