Compound Detail
CHEMBL4289246
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CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)OCC(F)(F)F)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL4289246 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LHEWVCWCXUSOGK-ZSNUEHAESA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
833.0
MW (Da)
7.21
ALogP
11
HBA
3
HBD
150.2
PSA (Ų)
0.13
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.92 | 5.665 | 1200.0 | 2 |
| LoVo CHEMBL614721 | IC50 | 5.41 | 5.41 | 3900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.36 | 5.36 | 4400.0 | 1 |
| JIMT-1 CHEMBL4296443 | IC50 | 5.34 | 5.34 | 4600.0 | 1 |
| SK-BR-3 CHEMBL613834 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1200.0 | nM | 5.92 | Antiproliferative activity against human ALL5 cells after 120 hrs by MTT assay | 30025346 |
| LoVo | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human LoVo cells after 72 hrs by SRB assay | 30025346 |
| Unchecked | IC50 | = | 3900.0 | nM | 5.41 | Antiproliferative activity against human LoVo/DX cells after 72 hrs by SRB assay | 30025346 |
| MCF7 | IC50 | = | 4400.0 | nM | 5.36 | Antiproliferative activity against human MCF7 cells after 72 hrs by SRB assay | 30025346 |
| JIMT-1 | IC50 | = | 4600.0 | nM | 5.34 | Antiproliferative activity against human JIMT1 cells after 72 hrs by SRB assay | 30025346 |
| SK-BR-3 | IC50 | = | 17000.0 | nM | 4.77 | Antiproliferative activity against human SK-BR-3 cells after 72 hrs by SRB assay | 30025346 |
| MCF-10A | IC50 | = | 43000.0 | nM | 4.37 | Antiproliferative activity against human MCF10A cells after 72 hrs by SRB assay | 30025346 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30025346 | 10.1016/j.ejmech.2018.07.021 | Unchecked | 9 |
| 30684869 | 10.1016/j.ejmech.2019.01.035 | Trypanosoma brucei | 2 |
| 32147358 | 10.1016/j.bmcl.2020.127062 | Pseudomonas aeruginosa | 2 |
| 32147358 | 10.1016/j.bmcl.2020.127062 | Escherichia coli | 2 |
| 30025346 | 10.1016/j.ejmech.2018.07.021 | LoVo | 1 |
| 30025346 | 10.1016/j.ejmech.2018.07.021 | JIMT-1 | 1 |
| 30025346 | 10.1016/j.ejmech.2018.07.021 | SK-BR-3 | 1 |
| 30025346 | 10.1016/j.ejmech.2018.07.021 | MCF7 | 1 |
| 30025346 | 10.1016/j.ejmech.2018.07.021 | MCF-10A | 1 |
| 30986574 | 10.1016/j.ejmech.2019.03.061 | Trypanosoma brucei | 1 |
| 30986574 | 10.1016/j.ejmech.2019.03.061 | HL-60 | 1 |
| 30986574 | 10.1016/j.ejmech.2019.03.061 | Unchecked | 1 |
| 31103901 | 10.1016/j.ejmech.2019.05.031 | Trypanosoma brucei | 1 |
| 31103901 | 10.1016/j.ejmech.2019.05.031 | Staphylococcus epidermidis | 1 |
| 31103901 | 10.1016/j.ejmech.2019.05.031 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine