Compound Detail
CHEMBL1934460
WITHALONGOLIDE H Enter ChEMBL ID:
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CC1=C(CO[C@@H]2O[C@H](CO)[C@@H](O[C@@H]3O[C@@H](C)[C@H](O)[C@@H](O)[C@H]3O)[C@H](O)[C@H]2O)C(=O)O[C@@H]([C@@H](C)[C@H]2CC[C@H]3[C@@H]4C[C@H]5O[C@]56[C@@H](O)C=CC(=O)[C@]6(C)[C@H]4CC[C@]23C)C1
Basic Information
| ChEMBL ID | CHEMBL1934460 |
| Name | WITHALONGOLIDE H |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KWSCHTSFNFDQSG-IPAGGVPOSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
778.9
MW (Da)
0.03
ALogP
15
HBA
7
HBD
234.4
PSA (Ų)
0.13
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.09 | 5.09 | 8100.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 5.06 | 5.06 | 8700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 8200.0 | nM | 5.09 | Cytotoxicity against human JMAR cells after 72 hrs by MTS assay | 22098611 |
| NON-PROTEIN TARGET | IC50 | = | 8100.0 | nM | 5.09 | Cytotoxicity against human MDA1986 cells after 72 hrs by MTS assay | 22098611 |
| ADMET | IC50 | = | 8700.0 | nM | 5.06 | Cytotoxicity against human MCR5 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