Compound Detail
CHEMBL5435771
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CO[C@H]1C[C@H](O[C@H]2CC[C@]3(C)C4[C@H](O)C(=O)[C@]5(C)[C@@H](C6=CC(=O)OC6)CC[C@]5(O)[C@@]45O[C@H]5C[C@@H]3C2)O[C@@H](C)[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL5435771 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGZQTHMHTBGLMG-CJYKPEBQSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
562.7
MW (Da)
1.42
ALogP
10
HBA
3
HBD
144.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| OVCAR-3 CHEMBL614213 | IC50 | 9.85 | 9.85 | 0.1 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| HT-29 CHEMBL384 | IC50 | 9.66 | 9.66 | 0.2 | 1 |
| OVCAR-5 CHEMBL614214 | IC50 | 9.36 | 9.36 | 0.4 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Sodium/potassium-transporting ATPase CHEMBL2095186 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| OVCAR-3 | IC50 | = | 0.14 | nM | 9.85 | Cytotoxicity against human OVCAR-3 cells incubated for 72 hrs by Cell titer blue... | 37216676 |
| MDA-MB-435 | IC50 | = | 0.2 | nM | 9.7 | Cytotoxicity against human MDA-MB-435 cells incubated for 72 hrs by Cell titer b... | 37216676 |
| HT-29 | IC50 | = | 0.22 | nM | 9.66 | Cytotoxicity against human HT-29 cells incubated for 72 hrs by Cell titer blue a... | 37216676 |
| OVCAR-5 | IC50 | = | 0.44 | nM | 9.36 | Cytotoxicity against human OVCAR-5 cells incubated for 72 hrs by Cell titer blue... | 37216676 |
| MDA-MB-231 | IC50 | = | 0.5 | nM | 9.3 | Cytotoxicity against human MDA-MB-231 cells incubated for 72 hrs by Cell titer b... | 37216676 |
| Unchecked | IC50 | = | 1.1 | nM | 8.96 | Cytotoxicity against human FT194 cells incubated for 72 hrs by Cell titer blue a... | 37216676 |
| Sodium/potassium-transporting ATPase | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of NA+/K+ ATPase (unknown origin) activity incubated for 15 mins in p... | 37216676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37216676 | 10.1021/acs.jnatprod.3c00094 | Unchecked | 9 |
| 37216676 | 10.1021/acs.jnatprod.3c00094 | HT-29 | 1 |
| 37216676 | 10.1021/acs.jnatprod.3c00094 | MDA-MB-231 | 1 |
| 37216676 | 10.1021/acs.jnatprod.3c00094 | OVCAR-3 | 1 |
| 37216676 | 10.1021/acs.jnatprod.3c00094 | OVCAR-5 | 1 |
| 37216676 | 10.1021/acs.jnatprod.3c00094 | MDA-MB-435 | 1 |
| 37216676 | 10.1021/acs.jnatprod.3c00094 | Sodium/potassium-transporting ATPase | 1 |
Data from ChEMBL 36 via Core Engine