Compound Detail
CHEMBL4160927
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C/C(=C\CC/C(C)=C/C[C@]1(O)C(=O)c2c(O)cc(C)c3c(O)c(C)c(O)c(c23)C1=O)CC/C=C(\CC[C@@H](O)C(C)(C)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL4160927 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UYNRJJLNBXUXOO-OMEUIHBWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
624.7
MW (Da)
5.45
ALogP
9
HBA
7
HBD
192.8
PSA (Ų)
0.09
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 4.49 | 4.49 | 32600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 32600.0 | nM | 4.49 | Antiviral activity against VSV-G pseudotyped HIV1 infected in human SupT1 cells ... | 29016131 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29016131 | 10.1021/acs.jnatprod.6b00878 | Human immunodeficiency virus 1 | 2 |
| 29016131 | 10.1021/acs.jnatprod.6b00878 | SUP-T1 | 1 |
Data from ChEMBL 36 via Core Engine