Compound Detail
CHEMBL479899
SCHISANDRENE Enter ChEMBL ID:
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C=C1[C@H](C)Cc2cc3c(c(OC)c2-c2c(cc4c(c2OC)OCO4)[C@H]1OC(=O)c1ccccc1)OCO3
Basic Information
| ChEMBL ID | CHEMBL479899 |
| Name | SCHISANDRENE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VBNGAFROWJLPCL-MYYSRTQBSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
502.5
MW (Da)
5.47
ALogP
8
HBA
0
HBD
81.7
PSA (Ų)
0.34
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.55 | 4.9 | 2800.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 2800.0 | nM | 5.55 | Antioxidant activity in human HL60 cells assessed as inhibition of TPA-stimulate... | 16562834 |
| HL-60 | IC50 | = | 55800.0 | nM | 4.25 | Cytotoxicity against human HL60 cells by XTT assay | 16562834 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16562834 | 10.1021/np0503707 | HL-60 | 2 |
| 16562834 | 10.1021/np0503707 | Vero | 1 |
| 16562834 | 10.1021/np0503707 | LLC-PK1 | 1 |
| 16562834 | 10.1021/np0503707 | SK-MEL | 1 |
| 16562834 | 10.1021/np0503707 | KB | 1 |
| 16562834 | 10.1021/np0503707 | BT-549 | 1 |
| 16562834 | 10.1021/np0503707 | SK-OV-3 | 1 |
| 16562834 | 10.1021/np0503707 | NON-PROTEIN TARGET | 1 |
| 16562834 | 10.1021/np0503707 | Prostaglandin G/H synthase 2 | 1 |
Data from ChEMBL 36 via Core Engine