Compound Detail
CHEMBL4171347
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CC(C)=CCc1c(O)cc(/C=C/c2cc(O)c3c(c2)C[C@@H]2C(C)(C)[C@H](O)C[C@H](O)[C@@]2(C)O3)cc1O
Basic Information
| ChEMBL ID | CHEMBL4171347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZNONRWMENUEMDO-ZWAQFZTDSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
480.6
MW (Da)
4.94
ALogP
6
HBA
5
HBD
110.4
PSA (Ų)
0.31
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| U-87 MG CHEMBL614247 | EC50 | 7.3 | 7.3 | 50.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| U-87 MG | EC50 | = | 50.0 | nM | 7.3 | 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