Compound Detail
CHEMBL226142
SIPHOLENONE A Enter ChEMBL ID:
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CC1=CCC2C(CC[C@@]2(C)O)C(C)(C)C1CC[C@@H]1[C@@]2(C)CCC(=O)C(C)(C)O[C@@H]2CC[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL226142 |
| Name | SIPHOLENONE A |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LKZQMXLIWZQEEU-GGRPBLHXSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
474.7
MW (Da)
6.23
ALogP
4
HBA
2
HBD
66.8
PSA (Ų)
0.48
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB 3-1 CHEMBL614590 | IC50 | 8.28 | 8.28 | 5.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.03 | 6.03 | 930.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.55 | 4.55 | 28100.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB 3-1 | IC50 | = | 5.2 | nM | 8.28 | Reversal of P-gp-mediated multidrug resistance to Cytotoxicity of colchicine aga... | 17488128 |
| Unchecked | IC50 | = | 930.0 | nM | 6.03 | Reversal of P-gp-mediated multidrug resistance to Cytotoxicity of colchicine aga... | 17488128 |
| MDA-MB-231 | IC50 | = | 28100.0 | nM | 4.55 | Antimigratory activity in human MDA-MB-231 cells after 24 hrs by wound healing a... | 24487236 |
| MDA-MB-231 | IC50 | = | 28119.01 | nM | 4.55 | Antimigratory activity in human MDA-MB-231 cells after 24 hrs by wound healing a... | 24487236 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17488128 | 10.1021/np0605889 | NON-PROTEIN TARGET | 3 |
| 24487236 | 10.1016/j.ejmech.2013.11.039 | MDA-MB-231 | 3 |
| 17488128 | 10.1021/np0605889 | KB 3-1 | 1 |
| 17488128 | 10.1021/np0605889 | Unchecked | 1 |
| 17488128 | 10.1021/np0605889 | KB | 1 |
| 24487236 | 10.1016/j.ejmech.2013.11.039 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine