Compound Detail
CHEMBL506678
SITOGLUSIDE 🧪 Phase II
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🧪 Phase II
CC[C@H](CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3CC=C4C[C@@H](O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)CC[C@]4(C)[C@H]3CC[C@]12C)C(C)C
Basic Information
| ChEMBL ID | CHEMBL506678 |
| Name | SITOGLUSIDE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | NPJICTMALKLTFW-OFUAXYCQSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
20
Publications
17
Known Names
Molecular Properties
576.9
MW (Da)
5.85
ALogP
6
HBA
4
HBD
99.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
IC50 4 meas. best 4.58
EC50 1 meas. best 5.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Leishmania donovani CHEMBL367 | EC50 | 5.53 | 5.53 | 2930.0 | 1 |
| DNA polymerase beta CHEMBL2392 | IC50 | 4.58 | 4.58 | 26500.0 | 1 |
| Sortase A CHEMBL5362 | IC50 | 4.5 | 4.5 | 31720.0 | 2 |
| RAW264.7 CHEMBL612557 | IC50 | 4.11 | 4.11 | 77400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Leishmania donovani | EC50 | = | 2930.0 | nM | 5.53 | Antileishmanial activity against Leishmania donovani Ag83 amastigotes infected i... | 37257213 |
| DNA polymerase beta | IC50 | = | 26500.0 | nM | 4.58 | Inhibition of DNA polymerase beta lyase activity | 15165161 |
| Sortase A | IC50 | = | 31720.0 | nM | 4.5 | Inhibition of 6-His tagged Staphylococcus aureus recombinant sortase delta N24 e... | 19269184 |
| Sortase A | IC50 | = | 31800.0 | nM | 4.5 | Inhibition of Staphylococcus aureus SrtA using EDANS-Dabcyl as substrate by FRET... | 34516107 |
| RAW264.7 | IC50 | = | 77400.0 | nM | 4.11 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 31255927 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19716700 | 10.1016/j.bmcl.2009.08.048 | HepG2 | 6 |
| 11678656 | 10.1021/np010222q | Unchecked | 4 |
| 11678656 | 10.1021/np010222q | Raji | 4 |
| 22071304 | 10.1016/j.bmcl.2011.09.129 | NON-PROTEIN TARGET | 3 |
| 22578462 | 10.1016/j.bmcl.2012.04.081 | Unchecked | 3 |
| 22413887 | 10.1021/np200877u | NON-PROTEIN TARGET | 3 |
| 15844957 | 10.1021/np0495985 | NON-PROTEIN TARGET | 2 |
| 29033234 | 10.1016/j.bmcl.2017.09.052 | Escherichia coli | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| 21417387 | 10.1021/np100851s | Neutrophil | 2 |
| 29033234 | 10.1016/j.bmcl.2017.09.052 | Staphylococcus aureus | 2 |
| 21194938 | 10.1016/j.bmcl.2010.12.025 | NON-PROTEIN TARGET | 2 |
| 26508549 | 10.1016/j.bmcl.2015.10.034 | Isocitrate dehydrogenase [NADP] cytoplasmic | 2 |
| 15043409 | 10.1021/np030479j | Lu1 | 1 |
| 37257213 | 10.1016/j.ejmech.2023.115471 | Leishmania donovani | 1 |
| 15043409 | 10.1021/np030479j | MCF7 | 1 |
| 15043409 | 10.1021/np030479j | LNCaP | 1 |
| 11277741 | 10.1021/np000496y | NON-PROTEIN TARGET | 1 |
| 3404159 | 10.1021/np50057a037 | P388 | 1 |
Data from ChEMBL 36 via Core Engine