Compound Detail
CHEMBL3953142
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CCCCCCCCCCCCCCCC(=O)O[C@@]12C[C@@H](C)[C@@]3(O)[C@@H](C=C(C=O)C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
Basic Information
| ChEMBL ID | CHEMBL3953142 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFTGKFBSWRGMSO-IEIRSVMLSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
584.8
MW (Da)
7.20
ALogP
6
HBA
2
HBD
100.9
PSA (Ų)
0.11
QED
2
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.03 | 4.975 | 9379.6 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 9379.6 | nM | 5.03 | Cytotoxicity against human A549 cells assessed as cell growth inhibition by MTT ... | 27913179 |
| NON-PROTEIN TARGET | IC50 | = | 12012.0 | nM | 4.92 | Cytotoxicity against human Hep3B cells assessed as cell growth inhibition by MTT... | 27913179 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27913179 | 10.1016/j.bmcl.2016.11.063 | NON-PROTEIN TARGET | 2 |
Data from ChEMBL 36 via Core Engine