Compound Detail
CHEMBL4299392
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CCN(CC)CCOC(=O)/C(C)=C\C[C@@]12OC(C)(C)[C@H]3C[C@@H](C=C4C(=O)c5c(O)c(C/C=C(\C)CCC=C(C)C)c(O)c(CC=C(C)C)c5O[C@]431)C2=O
Basic Information
| ChEMBL ID | CHEMBL4299392 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DEBASJZOGRXXOJ-QKHCAIKVSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
730.0
MW (Da)
8.07
ALogP
9
HBA
2
HBD
122.6
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.85 | 5.85 | 1410.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.71 | 5.71 | 1950.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 5.58 | 5.58 | 2650.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.54 | 5.54 | 2860.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 1410.0 | nM | 5.85 | Cytotoxicity against human A549 cells by MTT assay | - |
| HepG2 | IC50 | = | 1950.0 | nM | 5.71 | Cytotoxicity against human HepG2 cells by MTT assay | - |
| U-251 | IC50 | = | 2650.0 | nM | 5.58 | Cytotoxicity against human U251 cells by MTT assay | - |
| NON-PROTEIN TARGET | IC50 | = | 2860.0 | nM | 5.54 | Cytotoxicity against human PANC1 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