Compound Detail
CHEMBL1076354
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C=C(C)[C@]12CC[C@]3(COC(C)=O)CC[C@]4(C)[C@H](CC[C@@H]5[C@@]6(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]6CC[C@]54C)[C@@]31O2
Basic Information
| ChEMBL ID | CHEMBL1076354 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPJCUNHTCXVVAB-ZQBSAILESA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
540.8
MW (Da)
7.41
ALogP
5
HBA
0
HBD
65.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Semliki Forest virus CHEMBL613724 | IC50 | 4.94 | 4.91 | 11481.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Semliki Forest virus | IC50 | = | 11481.54 | nM | 4.94 | Antiviral activity against SFV infected in BHK cells after 14 hrs by luciferase ... | 19839605 |
| Semliki Forest virus | IC50 | = | 13300.0 | nM | 4.88 | Antiviral activity against SFV infected in BHK cells after 14 hrs by luciferase ... | 19839605 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19839605 | 10.1021/np9003245 | Semliki Forest virus | 3 |
| 19839605 | 10.1021/np9003245 | ADMET | 2 |
Data from ChEMBL 36 via Core Engine