Compound Detail
CHEMBL4299413
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CC(C)=CCC/C(C)=C/Cc1c(O)c(CC=C(C)C)c2c(c1O)C(=O)C1=C[C@@H]3C[C@@H]4C(C)(C)O[C@@](C/C=C(/C)C(=O)OCCCCN5CCOCC5)(C3=O)[C@@]14O2
Basic Information
| ChEMBL ID | CHEMBL4299413 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SHIBKYFNMJTSBC-IGRAGAAASA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
772.0
MW (Da)
7.84
ALogP
10
HBA
2
HBD
131.8
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.5 | 5.5 | 3170.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.84 | 4.84 | 14350.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.73 | 4.73 | 18580.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 4.67 | 4.67 | 21550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 3170.0 | nM | 5.5 | Cytotoxicity against human A549 cells by MTT assay | - |
| HepG2 | IC50 | = | 14350.0 | nM | 4.84 | Cytotoxicity against human HepG2 cells by MTT assay | - |
| NON-PROTEIN TARGET | IC50 | = | 18580.0 | nM | 4.73 | Cytotoxicity against human PANC1 cells by MTT assay | - |
| U-251 | IC50 | = | 21550.0 | nM | 4.67 | Cytotoxicity against human U251 cells by MTT assay | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00407H | A549 | 1 |
| - | 10.1039/C4MD00407H | HepG2 | 1 |
| - | 10.1039/C4MD00407H | NON-PROTEIN TARGET | 1 |
| - | 10.1039/C4MD00407H | U-251 | 1 |
Data from ChEMBL 36 via Core Engine