Compound Detail
CHEMBL1214872
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C[C@]12CC[C@@H]3c4ccc(O)cc4CC[C@H]3[C@@H]1CC[C@@]2(O)c1cn(CC(=O)N[C@H]2[C@H]([C@H](O)[C@H](O)CO)O[C@](OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(N)nc4=O)[C@H](O)[C@@H]3O)(C(=O)[O-])C[C@@H]2O)nn1.[Na+].[Na+]
Basic Information
| ChEMBL ID | CHEMBL1214872 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BZGJOPIGYGFDSV-IBUAGRFKSA-L |
| Parent Compound | CHEMBL1229251 |
| Active Moiety | CHEMBL1229251 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
951.9
MW (Da)
-2.55
ALogP
22
HBA
12
HBD
394.1
PSA (Ų)
0.07
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase CHEMBL3211 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase | IC50 | = | 8200.0 | nM | 5.09 | Inhibition of rat recombinant alpha 2,3-(N)-sialyltransferase 3 | 20684602 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20684602 | 10.1021/jm100612r | CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase | 1 |
| 20684602 | 10.1021/jm100612r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine