Compound Detail
CHEMBL4514929
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CC[C@H]1CN2CCc3c(cc(OC)c(OC)c3O)[C@@H]2C[C@@H]1C/C=[N+](/[O-])CC
Basic Information
| ChEMBL ID | CHEMBL4514929 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IOIWADBXUKJINH-FAJPSLRUSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
376.5
MW (Da)
3.35
ALogP
5
HBA
1
HBD
68.0
PSA (Ų)
0.36
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-OV-3 CHEMBL614925 | IC50 | 5.28 | 5.28 | 5200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 5200.0 | nM | 5.28 | Cytotoxicity against human SKOV3 cells assessed as reduction in cell viability i... | 31513408 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31513408 | 10.1021/acs.jnatprod.9b00670 | A549 | 1 |
| 31513408 | 10.1021/acs.jnatprod.9b00670 | HeLa | 1 |
| 31513408 | 10.1021/acs.jnatprod.9b00670 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine