Compound Detail
CHEMBL464570
OREGONIN Enter ChEMBL ID:
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O=C(CCc1ccc(O)c(O)c1)C[C@H](CCc1ccc(O)c(O)c1)O[C@@H]1OC[C@@H](O)[C@H](O)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL464570 |
| Name | OREGONIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQRNEKDRSXYJIN-IRFILORWSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
478.5
MW (Da)
0.86
ALogP
10
HBA
7
HBD
177.1
PSA (Ų)
0.24
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| No relevant target CHEMBL2362975 | IC50 | 5.08 | 4.785 | 8400.0 | 2 |
| RAW264.7 CHEMBL612557 | IC50 | 5.01 | 4.8433 | 9700.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| No relevant target | IC50 | = | 8400.0 | nM | 5.08 | Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... | 33422907 |
| RAW264.7 | IC50 | = | 9700.0 | nM | 5.01 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 33422907 |
| RAW264.7 | IC50 | = | 14300.0 | nM | 4.84 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of IFN-... | 33422907 |
| RAW264.7 | IC50 | = | 21100.0 | nM | 4.68 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 33422907 |
| No relevant target | IC50 | = | 32100.0 | nM | 4.49 | Antioxidant activity assessed as DPPH radical scavenging activity incubated for ... | 33422907 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33422907 | 10.1016/j.bmc.2020.115971 | RAW264.7 | 12 |
| 33422907 | 10.1016/j.bmc.2020.115971 | Unchecked | 8 |
| 23465614 | 10.1016/j.bmcl.2013.01.127 | 3T3-L1 | 4 |
| 33422907 | 10.1016/j.bmc.2020.115971 | BV-2 | 3 |
| 21504848 | 10.1016/j.bmcl.2011.03.074 | NON-PROTEIN TARGET | 2 |
| 33422907 | 10.1016/j.bmc.2020.115971 | No relevant target | 2 |
| 33422907 | 10.1016/j.bmc.2020.115971 | HUVEC | 2 |
| 33422907 | 10.1016/j.bmc.2020.115971 | J774.A1 | 2 |
| 16038536 | 10.1021/np049655u | MCF-10A | 1 |
| 9834165 | 10.1021/np9801460 | Protein kinase C alpha type | 1 |
| 20045319 | 10.1016/j.bmcl.2009.12.057 | Influenza A virus | 1 |
| 20045319 | 10.1016/j.bmcl.2009.12.057 | ADMET | 1 |
| 20045319 | 10.1016/j.bmcl.2009.12.057 | Unchecked | 1 |
| 31336310 | 10.1016/j.ejmech.2019.07.034 | Unchecked | 1 |
| 33422907 | 10.1016/j.bmc.2020.115971 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine