Compound Detail
CHEMBL1095348
CHIKUSETSUSAPONIN IVA Enter ChEMBL ID:
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CC1(C)CC[C@]2(C(=O)O[C@@H]3O[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](O[C@@H]6O[C@H](C(=O)O)[C@@H](O)[C@H](O)[C@H]6O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL1095348 |
| Name | CHIKUSETSUSAPONIN IVA |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YOSRLTNUOCHBEA-SGVKAIFKSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
795.0
MW (Da)
2.41
ALogP
13
HBA
8
HBD
232.9
PSA (Ų)
0.11
QED
3
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neutrophil CHEMBL613710 | IC50 | 5.54 | 5.43 | 2880.0 | 2 |
| HL-60 CHEMBL383 | IC50 | 4.12 | 4.12 | 76230.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.11 | 4.11 | 78110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neutrophil | IC50 | = | 2880.0 | nM | 5.54 | Inhibition of fMLP/CB-stimulated superoxide anion generation in human neutrophil... | 21417387 |
| Neutrophil | IC50 | = | 4760.0 | nM | 5.32 | Inhibition of fMLP/CB-activated human neutrophil degranulation assessed as inhib... | 21417387 |
| HL-60 | IC50 | = | 76230.0 | nM | 4.12 | Cytotoxicity against human HL60 cells by MTT assay | 20951582 |
| HCT-116 | IC50 | = | 78110.0 | nM | 4.11 | Cytotoxicity against human HCT116 cells by MTT assay | 20951582 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21417387 | 10.1021/np100851s | Neutrophil | 2 |
| 20371180 | 10.1016/j.bmcl.2010.03.063 | MRC5 | 1 |
| 20371180 | 10.1016/j.bmcl.2010.03.063 | PANC-1 | 1 |
| 20371180 | 10.1016/j.bmcl.2010.03.063 | HL-60 | 1 |
| 20371180 | 10.1016/j.bmcl.2010.03.063 | PC-3 | 1 |
| 20371180 | 10.1016/j.bmcl.2010.03.063 | A549 | 1 |
| 20951582 | 10.1016/j.bmcl.2010.09.074 | HL-60 | 1 |
| 20951582 | 10.1016/j.bmcl.2010.09.074 | HCT-116 | 1 |
| 21417387 | 10.1021/np100851s | A549 | 1 |
| 21417387 | 10.1021/np100851s | HCT-8 | 1 |
| 21417387 | 10.1021/np100851s | KB | 1 |
| 21417387 | 10.1021/np100851s | DU-145 | 1 |
| 31255927 | 10.1016/j.ejmech.2019.06.034 | RAW264.7 | 1 |
Data from ChEMBL 36 via Core Engine