Compound Detail
CHEMBL447872
PLAGIONEURIN E Enter ChEMBL ID:
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CCCCCCCCCCCC[C@@H](O)[C@H]1CC[C@H]([C@H](O)CC(CCCCC(=O)CCCCC(O)CCC2=C[C@H](C)OC2=O)OC(C)=O)O1
Basic Information
| ChEMBL ID | CHEMBL447872 |
| Name | PLAGIONEURIN E |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OJFDGOAJDAPKNG-QZBJIPNWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
681.0
MW (Da)
7.59
ALogP
9
HBA
3
HBD
139.6
PSA (Ų)
0.05
QED
2
Ro5 Violations
29
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| KB CHEMBL398 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB | IC50 | = | 2.6 | nM | 8.59 | Cytotoxicity against human KB cells | 16989521 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16989521 | 10.1021/np060168j | KB | 1 |
Data from ChEMBL 36 via Core Engine