Compound Detail
CHEMBL3741051
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C=C(C)[C@]12C[C@@H](COC(=O)c3ccccc3)[C@@]34OC5(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(COC(=O)c1ccccc1)[C@@H](O)[C@@]1(O)[C@H]4[C@H]([C@H](C)[C@@H]1O)[C@H](C)CCCCCC[C@H]5O)O2
Basic Information
| ChEMBL ID | CHEMBL3741051 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZJZCDDFGMMBECV-NRKMCPQYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
774.9
MW (Da)
4.33
ALogP
12
HBA
4
HBD
173.7
PSA (Ų)
0.18
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 9.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 9.01 | 9.01 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | EC50 | = | 0.98 | nM | 9.01 | 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