Compound Detail
CHEMBL1171448
CIRENSENOSIDE O Enter ChEMBL ID:
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C[C@@H]1O[C@@H](O[C@H]2[C@H](O)[C@@H](O)[C@H](OC[C@H]3O[C@@H](OC(=O)[C@]45CCC(C)(C)C[C@H]4C4=CC[C@@H]6[C@@]7(C)CC[C@H](O)C(C)(C)[C@@H]7CC[C@@]6(C)[C@]4(C)CC5)[C@H](O)[C@@H](O)[C@@H]3O)O[C@@H]2CO)[C@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1171448 |
| Name | CIRENSENOSIDE O |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QDUNASUIHMLOJM-VYEWMGKISA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
927.1
MW (Da)
1.17
ALogP
17
HBA
10
HBD
274.8
PSA (Ų)
0.12
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 4.97 | 4.97 | 10780.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.92 | 4.92 | 12090.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.86 | 4.86 | 13930.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.65 | 4.65 | 22390.0 | 1 |
| A549 CHEMBL392 | IC50 | 4.58 | 4.58 | 26130.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 10780.0 | nM | 4.97 | Cytotoxicity against human HL60 cells assessed as cell viability after 72 hrs by... | 23992864 |
| HepG2 | IC50 | = | 12090.0 | nM | 4.92 | Cytotoxicity against human HepG2 cells assessed as cell viability after 72 hrs b... | 23992864 |
| NON-PROTEIN TARGET | IC50 | = | 13930.0 | nM | 4.86 | Cytotoxicity against human U87MG cells assessed as cell viability after 72 hrs b... | 23992864 |
| HeLa | IC50 | = | 22390.0 | nM | 4.65 | Cytotoxicity against human HeLa cells assessed as cell viability after 72 hrs by... | 23992864 |
| A549 | IC50 | = | 26130.0 | nM | 4.58 | Cytotoxicity against human A549 cells assessed as cell viability after 72 hrs by... | 23992864 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30808589 | 10.1016/j.bmcl.2019.02.022 | RAW264.7 | 2 |
| 20540535 | 10.1021/np100057y | Prostaglandin G/H synthase 2 | 1 |
| 20540535 | 10.1021/np100057y | Prostaglandin G/H synthase 1 | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | NON-PROTEIN TARGET | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | HeLa | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | A549 | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | HL-60 | 1 |
| 23992864 | 10.1016/j.bmcl.2013.08.006 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine