Compound Detail
CHEMBL4786680
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CCOC1OC(=O)C(Cl)=C1N1CCN([C@@H]2O[C@@H]3O[C@@]4(C)CC[C@H]5[C@H](C)CC[C@@H]([C@H]2C)[C@@]35OO4)CC1
Basic Information
| ChEMBL ID | CHEMBL4786680 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ARNYPMKXCLSPFC-KCEZZVJASA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
513.0
MW (Da)
3.18
ALogP
9
HBA
0
HBD
78.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SMMC-7721 CHEMBL613831 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SMMC-7721 | IC50 | = | 560.0 | nM | 6.25 | Cytotoxicity against human SMMC-7721 cells assessed as cell viability after 24 h... | 33636536 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33636536 | 10.1016/j.ejmech.2021.113295 | SMMC-7721 | 1 |
| 33636536 | 10.1016/j.ejmech.2021.113295 | L02 | 1 |
Data from ChEMBL 36 via Core Engine