Compound Detail
CHEMBL4867224
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CCCC(=O)O[C@@H]1[C@@H](OC(=O)CCC)[C@@H](O[C@@H]2c3cc4c(cc3[C@@H](c3cc(OC)c(OC)c(OC)c3)[C@H]3C(=O)OC[C@@H]32)OCO4)OC[C@H]1OC(=O)CCC
Basic Information
| ChEMBL ID | CHEMBL4867224 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEFZMGLITAUDLT-DXYFUYAISA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
756.8
MW (Da)
4.93
ALogP
15
HBA
0
HBD
169.8
PSA (Ų)
0.18
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 140.0 | nM | 6.85 | Antiproliferative activity against human HL-60 cells incubated for 48 hrs by MTT... | 32992133 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32992133 | 10.1016/j.ejmech.2020.112830 | A549 | 2 |
| 32992133 | 10.1016/j.ejmech.2020.112830 | MCF7 | 2 |
| 32992133 | 10.1016/j.ejmech.2020.112830 | SW480 | 2 |
| 32992133 | 10.1016/j.ejmech.2020.112830 | SMMC-7721 | 2 |
| 32992133 | 10.1016/j.ejmech.2020.112830 | HL-60 | 1 |
Data from ChEMBL 36 via Core Engine