Compound Detail
CHEMBL4292080
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CC(C)=CCC[C@@]12[C@@H](O)CC[C@@H](C)[C@]1(C)CC[C@@](C)(O)[C@H]2Cc1c[nH]c2ccccc12
Basic Information
| ChEMBL ID | CHEMBL4292080 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFSPEIJDKJGERO-FSTPOKOHSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
423.6
MW (Da)
6.40
ALogP
2
HBA
3
HBD
56.2
PSA (Ų)
0.49
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.82
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 1500.0 | nM | 5.82 | Cytotoxicity against human HepG2 cells assessed as decrease in cell viability by... | 29489361 |
| A549 | IC50 | = | 5500.0 | nM | 5.26 | Cytotoxicity against human A549 cells assessed as decrease in cell viability by ... | 29489361 |
| HeLa | IC50 | = | 23300.0 | nM | 4.63 | Cytotoxicity against human HeLa cells assessed as decrease in cell viability by ... | 29489361 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29489361 | 10.1021/acs.jnatprod.7b00673 | Staphylococcus aureus | 2 |
| 29489361 | 10.1021/acs.jnatprod.7b00673 | Vibrio alginolyticus | 1 |
| 29489361 | 10.1021/acs.jnatprod.7b00673 | Vibrio parahaemolyticus | 1 |
| 29489361 | 10.1021/acs.jnatprod.7b00673 | Bacillus cereus | 1 |
| 29489361 | 10.1021/acs.jnatprod.7b00673 | Escherichia coli | 1 |
| 29489361 | 10.1021/acs.jnatprod.7b00673 | HepG2 | 1 |
| 29489361 | 10.1021/acs.jnatprod.7b00673 | HeLa | 1 |
| 29489361 | 10.1021/acs.jnatprod.7b00673 | A549 | 1 |
Data from ChEMBL 36 via Core Engine