Compound Detail
CHEMBL1934457
WITHALONGOLIDE E Enter ChEMBL ID:
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CO[C@H]1CC(=O)[C@]2(C)[C@@H]3[C@@H](C[C@H]4O[C@]42[C@H]1O)[C@@H]1CC[C@H]([C@H](C)[C@H]2CC(C)=C(CO)C(=O)O2)[C@@]1(C)C[C@@H]3O
Basic Information
| ChEMBL ID | CHEMBL1934457 |
| Name | WITHALONGOLIDE E |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JQCUJCHQCVDHTF-OAWRJLTLSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
518.6
MW (Da)
2.17
ALogP
8
HBA
3
HBD
125.8
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B16-F10 CHEMBL612656 | IC50 | 5.25 | 5.25 | 5600.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.14 | 5.14 | 7300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.08 | 5.08 | 8300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B16-F10 | IC50 | = | 5600.0 | nM | 5.25 | Cytotoxicity against mouse B16F10 cells after 72 hrs by MTS assay | 22098611 |
| ADMET | IC50 | = | 7300.0 | nM | 5.14 | Cytotoxicity against human MCR5 cells after 72 hrs by MTS assay | 22098611 |
| NON-PROTEIN TARGET | IC50 | = | 8300.0 | nM | 5.08 | Cytotoxicity against human MDA1986 cells after 72 hrs by MTS assay | 22098611 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22098611 | 10.1021/np200635r | NON-PROTEIN TARGET | 2 |
| 22098611 | 10.1021/np200635r | B16-F10 | 1 |
| 22098611 | 10.1021/np200635r | SK-MEL-28 | 1 |
| 22098611 | 10.1021/np200635r | ADMET | 1 |
Data from ChEMBL 36 via Core Engine