Compound Detail
CHEMBL1934449
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CC1=C(CO)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(CO)[C@H]4CC[C@]23C)C1
Basic Information
| ChEMBL ID | CHEMBL1934449 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJMXKFSOKLFYRC-CKNDUULBSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
486.6
MW (Da)
2.33
ALogP
7
HBA
3
HBD
116.6
PSA (Ų)
0.41
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 5.8 | 5.545 | 1600.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.77 | 5.51 | 1700.0 | 4 |
| MRC5 CHEMBL614181 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by MTS assay | 24273633 |
| SK-MEL-28 | IC50 | = | 1600.0 | nM | 5.8 | Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTS assay | 24273633 |
| NON-PROTEIN TARGET | IC50 | = | 1700.0 | nM | 5.77 | Cytotoxicity against human DRO 81-1 cells after 72 hrs by MTS assay | 24273633 |
| NON-PROTEIN TARGET | IC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human JMAR cells after 72 hrs by MTS assay | 24273633 |
| NON-PROTEIN TARGET | IC50 | = | 3300.0 | nM | 5.48 | Cytotoxicity against human MDA1986 cells after 72 hrs by MTS assay | 22098611 |
| SK-MEL-28 | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human SK-MEL-28 cells after 72 hrs by MTS assay | 22098611 |
| NON-PROTEIN TARGET | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human JMAR cells after 72 hrs by MTS assay | 22098611 |
| MRC5 | IC50 | = | 5300.0 | nM | 5.28 | Cytotoxicity against human MRC5 cells after 72 hrs by MTS assay | 24273633 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35772286 | 10.1016/j.bmc.2022.116883 | Influenza A virus | 7 |
| 35772286 | 10.1016/j.bmc.2022.116883 | Importin-5 | 3 |
| 22098611 | 10.1021/np200635r | NON-PROTEIN TARGET | 2 |
| 24273633 | 10.1021/ml400267q | NON-PROTEIN TARGET | 2 |
| 35772286 | 10.1016/j.bmc.2022.116883 | A549 | 2 |
| 35772286 | 10.1016/j.bmc.2022.116883 | Vimentin | 2 |
| 22098611 | 10.1021/np200635r | B16-F10 | 1 |
| 22098611 | 10.1021/np200635r | SK-MEL-28 | 1 |
| 22098611 | 10.1021/np200635r | ADMET | 1 |
| 24273633 | 10.1021/ml400267q | MRC5 | 1 |
| 24273633 | 10.1021/ml400267q | SK-MEL-28 | 1 |
| 24273633 | 10.1021/ml400267q | MDA-MB-231 | 1 |
| 35772286 | 10.1016/j.bmc.2022.116883 | Annexin A2 | 1 |
Data from ChEMBL 36 via Core Engine