Compound Detail
CHEMBL4643181
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CC/C=C\C/C=C\C/C=C\CCCCCCCC(=O)Oc1cc(/C=C/c2cc(OC)c(OC)c(OC)c2)ccc1OC
Basic Information
| ChEMBL ID | CHEMBL4643181 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FETBXQJFXNIUJU-AMOLUUICSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
576.8
MW (Da)
9.39
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.05
QED
2
Ro5 Violations
20
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.62
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| KB 3-1 | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against human KB3-1 cells after 68 hrs by MTT assay | 32243160 |
| HEK293 | IC50 | = | 2400.0 | nM | 5.62 | Cytotoxicity against HEK293 cells after 68 hrs by MTT assay | 32243160 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32243160 | 10.1021/acs.jnatprod.0c00027 | KB 3-1 | 1 |
| 32243160 | 10.1021/acs.jnatprod.0c00027 | NCI-H460 | 1 |
| 32243160 | 10.1021/acs.jnatprod.0c00027 | HEK293 | 1 |
| 32243160 | 10.1021/acs.jnatprod.0c00027 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine