Compound Detail
CHEMBL4798770
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C[C@H](CCC(=O)OCCOCCN=[N+]=[N-])[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OC(=O)[C@H](CC(=O)O)Nc5ccc([N+](=O)[O-])c6nonc56)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL4798770 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPSGRGVPAJGBOB-RFPJQHHXSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
767.9
MW (Da)
7.24
ALogP
13
HBA
2
HBD
242.0
PSA (Ų)
0.03
QED
3
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.11
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 | 6.11 | 6.11 | 770.0 | 1 |
| Beta-galactoside alpha-2,6-sialyltransferase 1 CHEMBL3596075 | IC50 | 5.36 | 5.36 | 4330.0 | 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 | = | 770.0 | nM | 6.11 | Inhibition of rat alpha-2,3-N-ST3GALIII assessed as reduction in sialylated-prod... | 33371679 |
| Beta-galactoside alpha-2,6-sialyltransferase 1 | IC50 | = | 4330.0 | nM | 5.36 | Inhibition of human alpha-2,6-ST6GAL1 assessed as reduction in sialylated-produc... | 33371679 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33371679 | 10.1021/acs.jmedchem.0c01477 | Unchecked | 3 |
| 33371679 | 10.1021/acs.jmedchem.0c01477 | Sialyltransferase ST3Gal-I | 2 |
| 33371679 | 10.1021/acs.jmedchem.0c01477 | CMP-N-acetylneuraminate-beta-1,4-galactoside alpha-2,3-sialyltransferase | 1 |
| 33371679 | 10.1021/acs.jmedchem.0c01477 | Beta-galactoside alpha-2,6-sialyltransferase 1 | 1 |
| 33371679 | 10.1021/acs.jmedchem.0c01477 | MDA-MB-231 | 1 |
Data from ChEMBL 36 via Core Engine