Compound Detail
CHEMBL3740730
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C=C(C)[C@@]12OC3(/C=C/C=C/CCCCCCCCCC)O[C@@H]1[C@@H]1[C@@H]4O[C@]4(CO)[C@@H](O)[C@]4(O)C(=O)C(C)=C[C@H]4[C@@]1(O3)[C@H](C)[C@H]2OC(C)=O
Basic Information
| ChEMBL ID | CHEMBL3740730 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRCRDEQDVIBZMS-RYQBVCLZSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
656.8
MW (Da)
4.36
ALogP
10
HBA
3
HBD
144.3
PSA (Ų)
0.08
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.41 | 7.41 | 39.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 39.0 | nM | 7.41 | Antiviral activity against HIV-1 NL4-3 infected in MT4 cells assessed as viral r... | 26562066 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26562066 | 10.1021/acs.jnatprod.5b00660 | Human immunodeficiency virus 1 | 1 |
| 26562066 | 10.1021/acs.jnatprod.5b00660 | MT4 | 1 |
| 26562066 | 10.1021/acs.jnatprod.5b00660 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine