Compound Detail
CHEMBL3741664
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C=C(C)[C@]1(O)C[C@@H](C)[C@@]2(O)[C@H]([C@H]1OC(=O)/C=C/C=C/CCCCCCCCC)[C@H](O)[C@@](O)(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]12
Basic Information
| ChEMBL ID | CHEMBL3741664 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTUWAPAUAJVPAP-BLKMORJFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
620.8
MW (Da)
2.18
ALogP
10
HBA
7
HBD
185.0
PSA (Ų)
0.05
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 7.36 | 7.36 | 44.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 44.0 | nM | 7.36 | 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