Compound Detail
CHEMBL1098920
(+)-9'-ISOVALEROXYLARICIRESINOL Enter ChEMBL ID:
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COc1cc(C[C@H]2CO[C@H](c3ccc(O)c(OC)c3)[C@H]2COC(=O)CC(C)C)ccc1O
Basic Information
| ChEMBL ID | CHEMBL1098920 |
| Name | (+)-9'-ISOVALEROXYLARICIRESINOL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VOGRFGIBINTSKJ-XHNVNVPESA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
4.25
ALogP
7
HBA
2
HBD
94.5
PSA (Ų)
0.56
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitochondrial complex I (NADH dehydrogenase) CHEMBL2363065 | IC50 | 5.31 | 5.175 | 4900.0 | 2 |
| HCT-8 CHEMBL613510 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitochondrial complex I (NADH dehydrogenase) | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibi... | 23434131 |
| HCT-8 | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human HCT8 cells after 24 hrs by MTT assay | 20151678 |
| NON-PROTEIN TARGET | IC50 | = | 8100.0 | nM | 5.09 | Cytotoxicity against human PC3M cells after 24 hrs by MTT assay | 20151678 |
| Mitochondrial complex I (NADH dehydrogenase) | IC50 | = | 9100.0 | nM | 5.04 | Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibi... | 23434131 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23434131 | 10.1016/j.bmc.2013.01.048 | Mitochondrial complex I (NADH dehydrogenase) | 2 |
| 20151678 | 10.1021/np900795c | NON-PROTEIN TARGET | 1 |
| 20151678 | 10.1021/np900795c | HCT-8 | 1 |
| 20151678 | 10.1021/np900795c | A549 | 1 |
| 20151678 | 10.1021/np900795c | Bel-7402 | 1 |
| 23434131 | 10.1016/j.bmc.2013.01.048 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine