Compound Detail
CHEMBL4645702
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CC(=O)O[C@@H]1C[C@H]2[C@@H](CC[C@@H]3C[C@@H](O[C@H]4C[C@H](O)[C@H](O[C@H]5C[C@H](O)[C@H](O[C@H]6C[C@H](O)[C@H](O)[C@@H](C)O6)[C@@H](C)O5)[C@@H](C)O4)CC[C@@]32C)[C@@]2(O)CC[C@H](C3=CC(=O)OC3)[C@@]12C
Basic Information
| ChEMBL ID | CHEMBL4645702 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RNBLZKNCMWHSIG-DXJNJSHLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
823.0
MW (Da)
2.79
ALogP
15
HBA
5
HBD
209.1
PSA (Ų)
0.18
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| OVCAR-3 CHEMBL614213 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| MDA-MB-435 CHEMBL614697 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.09 | 5.09 | 8200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| OVCAR-3 | IC50 | = | 2500.0 | nM | 5.6 | Cytotoxicity against human OVCAR3 cells after 72 hrs by CellTiter 96 Aqueous One... | 32096998 |
| HT-29 | IC50 | = | 5100.0 | nM | 5.29 | Cytotoxicity against human HT-29 cells after 72 hrs by CellTiter 96 Aqueous One ... | 32096998 |
| MDA-MB-435 | IC50 | = | 5400.0 | nM | 5.27 | Cytotoxicity against human MDA-MB-435 cells after 72 hrs by CellTiter 96 Aqueous... | 32096998 |
| MDA-MB-231 | IC50 | = | 8200.0 | nM | 5.09 | Cytotoxicity against human MDA-MB-231 cells after 72 hrs by CellTiter 96 Aqueous... | 32096998 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32096998 | 10.1021/acs.jnatprod.9b01060 | HT-29 | 1 |
| 32096998 | 10.1021/acs.jnatprod.9b01060 | MDA-MB-231 | 1 |
| 32096998 | 10.1021/acs.jnatprod.9b01060 | OVCAR-3 | 1 |
| 32096998 | 10.1021/acs.jnatprod.9b01060 | MDA-MB-435 | 1 |
Data from ChEMBL 36 via Core Engine