Compound Detail
CHEMBL2346917
R-(+)-MARMIN-6'-LINOLEATE Enter ChEMBL ID:
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CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC/C(C)=C/COc1ccc2ccc(=O)oc2c1)C(C)(C)O
Basic Information
| ChEMBL ID | CHEMBL2346917 |
| Name | R-(+)-MARMIN-6'-LINOLEATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YRFIJMKHSNJANR-RAANRXCMSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
594.8
MW (Da)
9.39
ALogP
6
HBA
1
HBD
86.0
PSA (Ų)
0.06
QED
2
Ro5 Violations
22
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mitochondrial complex I (NADH dehydrogenase) CHEMBL2363065 | IC50 | 6.04 | 5.835 | 920.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mitochondrial complex I (NADH dehydrogenase) | IC50 | = | 920.0 | nM | 6.04 | Inhibition of mitochondrial ETC complex 1 in human T47D cells assessed as inhibi... | 23434131 |
| Mitochondrial complex I (NADH dehydrogenase) | IC50 | = | 2350.0 | nM | 5.63 | 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 | Unchecked | 6 |
| 23434131 | 10.1016/j.bmc.2013.01.048 | MDA-MB-231 | 2 |
| 23434131 | 10.1016/j.bmc.2013.01.048 | T47D | 2 |
| 23434131 | 10.1016/j.bmc.2013.01.048 | Mitochondrial complex I (NADH dehydrogenase) | 2 |
Data from ChEMBL 36 via Core Engine