Compound Detail
CHEMBL5286591
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)CCCCCCCCCCNc6ccc([N+](=O)[O-])c7nonc67)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL5286591 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OIAXYRQBYFCDBU-BMEJCGPDSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
803.1
MW (Da)
11.85
ALogP
9
HBA
2
HBD
157.7
PSA (Ų)
0.06
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 4.07 | 4.07 | 84500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 84500.0 | nM | 4.07 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability i... | 36542806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36542806 | 10.1021/acs.jnatprod.2c00880 | B16-F10 | 1 |
| 36542806 | 10.1021/acs.jnatprod.2c00880 | HT-29 | 1 |
| 36542806 | 10.1021/acs.jnatprod.2c00880 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine