Compound Detail
CHEMBL454803
4'-O-ACETYLPATENTIFLORIN B Enter ChEMBL ID:
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COc1cc2c(O[C@H]3O[C@@H](C)[C@@H](OC(C)=O)[C@@H](O)[C@@H]3O)c3c(c(-c4ccc5c(c4)OCO5)c2cc1OC)C(=O)OC3
Basic Information
| ChEMBL ID | CHEMBL454803 |
| Name | 4'-O-ACETYLPATENTIFLORIN B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJHZDTVOGKTIQP-MHRHUJCJSA-N |
3
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
568.5
MW (Da)
2.70
ALogP
12
HBA
2
HBD
148.4
PSA (Ų)
0.42
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.92
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 12.0 | nM | 7.92 | Cytotoxicity against doxorubicin-sensitive human MCF7 cells | 15921419 |
| KB | IC50 | = | 24.0 | nM | 7.62 | Cytotoxicity against human KB cells | 15921419 |
| HCT-116 | IC50 | = | 30.0 | nM | 7.52 | Cytotoxicity against human HCT116 cells | 15921419 |
| MCF7 | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against doxorubicin-resistant human MCF7 cells | 15921419 |
| MCF7 | IC50 | = | 110.0 | nM | 6.96 | Cytotoxicity against human MCF7 cells after 72 hrs by sulforhodamine B and MTT a... | 22119124 |
| KB | IC50 | = | 140.0 | nM | 6.85 | Cytotoxicity against human KB cells after 72 hrs by sulforhodamine B and MTT ass... | 22119124 |
| HCT-116 | IC50 | = | 270.0 | nM | 6.57 | Cytotoxicity against human HCT116 cells after 72 hrs by sulforhodamine B and MTT... | 22119124 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15921419 | 10.1021/np050028u | MCF7 | 2 |
| 15921419 | 10.1021/np050028u | KB | 1 |
| 15921419 | 10.1021/np050028u | HCT-116 | 1 |
| 22119124 | 10.1016/j.ejmech.2011.11.011 | HCT-116 | 1 |
| 22119124 | 10.1016/j.ejmech.2011.11.011 | MCF7 | 1 |
| 22119124 | 10.1016/j.ejmech.2011.11.011 | KB | 1 |
| 22119124 | 10.1016/j.ejmech.2011.11.011 | DNA topoisomerase 2-alpha | 1 |
Data from ChEMBL 36 via Core Engine