Compound Detail
CHEMBL4159671
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C/C(=C\Cc1cc(/C=C/c2cc(O)c3c(c2)OC(C)(C)[C@@H](O)C3)cc(O)c1O)CCC(O)C(C)(C)O
Basic Information
| ChEMBL ID | CHEMBL4159671 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OZSHINGQPPSWDW-JADAMXTKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
498.6
MW (Da)
4.45
ALogP
7
HBA
6
HBD
130.6
PSA (Ų)
0.18
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-87 MG CHEMBL614247 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-87 MG | EC50 | = | 500.0 | nM | 6.3 | Antiproliferative activity against human U87 cells after 72 hrs by MTS assay | 28972755 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28972755 | 10.1021/acs.jnatprod.7b00409 | A549 | 1 |
| 28972755 | 10.1021/acs.jnatprod.7b00409 | U-87 MG | 1 |
Data from ChEMBL 36 via Core Engine