Compound Detail
CHEMBL1934456
WITHALONGOLIDE D Enter ChEMBL ID:
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CO[C@H]1CC(=O)[C@]2(CO)[C@H]3CC[C@]4(C)[C@@H]([C@H](C)[C@H]5CC(C)=C(CO)C(=O)O5)CC[C@H]4[C@@H]3C[C@H]3O[C@]32[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL1934456 |
| Name | WITHALONGOLIDE D |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XGLFAAWROSMYJO-QAYSIJLNSA-N |
4
Targets
4
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)
0.37
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B16-F10 CHEMBL612656 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 5.19 | 5.19 | 6500.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 5.03 | 5.03 | 9300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B16-F10 | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against mouse B16F10 cells after 72 hrs by MTS assay | 22098611 |
| NON-PROTEIN TARGET | IC50 | = | 4700.0 | nM | 5.33 | Cytotoxicity against human JMAR cells after 72 hrs by MTS assay | 22098611 |
| ADMET | IC50 | = | 6500.0 | nM | 5.19 | Cytotoxicity against human MCR5 cells after 72 hrs by MTS assay | 22098611 |
| SK-MEL-28 | IC50 | = | 9300.0 | nM | 5.03 | Cytotoxicity against human SK-MEL-28 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