Compound Detail
CHEMBL1170697
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C[C@@H]1CC[C@H]2C(C)(C)[C@H](O)CC[C@]2(C)[C@@]12Cc1c(O)cc3c(c1O2)COC3=O
Basic Information
| ChEMBL ID | CHEMBL1170697 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKNSYAPUOMHZDE-RCJATNNHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
386.5
MW (Da)
3.97
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.66
QED
0
Ro5 Violations
0
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Beta-galactoside alpha-2,6-sialyltransferase 1 CHEMBL3596075 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 CHEMBL3596074 | IC50 | 4.52 | 4.52 | 30200.0 | 1 |
| CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase CHEMBL3596076 | IC50 | 4.3 | 4.3 | 50000.0 | 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 | = | 8000.0 | nM | 5.1 | Inhibition of ST6N (unknown origin) | - |
| CMP-N-acetylneuraminate-beta-galactosamide-alpha-2,3-sialyltransferase 1 | IC50 | = | 30200.0 | nM | 4.52 | Inhibition of ST3Gal 1 (unknown origin) | - |
| CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase | IC50 | = | 50000.0 | nM | 4.3 | Inhibition of ST3N (unknown origin) | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 FUT5 | 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