Compound Detail
CHEMBL225674
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CCCCCCCCCC[C@H](OC(C)=O)[C@H]1CC[C@H]([C@H]2CC[C@H]([C@H](O)CCCCC(=O)CCCCCCCC3=C[C@H](C)OC3=O)O2)O1
Basic Information
| ChEMBL ID | CHEMBL225674 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NRXAONUUQTVXIO-AYGMBTKYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
663.0
MW (Da)
8.64
ALogP
8
HBA
1
HBD
108.4
PSA (Ų)
0.07
QED
2
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 8.47 | 8.47 | 3.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3.4 | nM | 8.47 | Inhibition of NADH-ubiquinone oxidoreductase assessed by NADH oxidase activity i... | 17482824 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17482824 | 10.1016/j.bmc.2007.04.039 | NON-PROTEIN TARGET | 2 |
| 17482824 | 10.1016/j.bmc.2007.04.039 | Unchecked | 1 |
| 17482824 | 10.1016/j.bmc.2007.04.039 | MCF7 | 1 |
| 17482824 | 10.1016/j.bmc.2007.04.039 | HepG2 | 1 |
| 17482824 | 10.1016/j.bmc.2007.04.039 | HT-29 | 1 |
| 17482824 | 10.1016/j.bmc.2007.04.039 | A549 | 1 |
Data from ChEMBL 36 via Core Engine