Compound Detail
CHEMBL4288659
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CC(C)(C)c1ccc(Cn2cccc2/C=C2\CC[C@@H]3[C@H]4CCCN5CCC[C@H](CN3C2=O)[C@@H]45)cc1
Basic Information
| ChEMBL ID | CHEMBL4288659 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OSYVTUKILRIGKQ-CVQTZPGXSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
471.7
MW (Da)
5.71
ALogP
3
HBA
0
HBD
28.5
PSA (Ų)
0.54
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 4.87 | 4.87 | 13550.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 13550.0 | nM | 4.87 | Antiproliferative activity against human HepG2 cells after 48 hrs by MTT assay | 30125725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30125725 | 10.1016/j.ejmech.2018.08.021 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine