Compound Detail
CHEMBL4744104
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CCCCCCCC(=O)O[C@@]12[C@H](OC(=O)c3ccccc3)[C@@H](C)[C@@]3(O)[C@@H](C(=O)C(CO)=C[C@]4(O)C(=O)C(C)=C[C@@H]34)[C@@H]1C2(C)C
Basic Information
| ChEMBL ID | CHEMBL4744104 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FJJHBJZIWNYYTJ-KEZDBXLXSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
608.7
MW (Da)
3.89
ALogP
9
HBA
3
HBD
147.4
PSA (Ų)
0.27
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 8.42 | 8.42 | 3.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Human immunodeficiency virus 1 | IC50 | = | 3.8 | nM | 8.42 | Antiviral activity against HIV-1 NL4-3 infected in human MT4 cells assessed as r... | 33172265 |
| Human immunodeficiency virus 1 | IC50 | = | 3.8 | nM | 8.42 | Antiviral activity against HIV-1 NL4-3 infected in human MT4 cells assessed as i... | 34445872 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33172265 | 10.1021/acs.jnatprod.0c00700 | Human immunodeficiency virus 1 | 1 |
| 33172265 | 10.1021/acs.jnatprod.0c00700 | MT4 | 1 |
| 34445872 | 10.1021/acs.jnatprod.1c00570 | Human immunodeficiency virus 1 | 1 |
| 34445872 | 10.1021/acs.jnatprod.1c00570 | MT4 | 1 |
Data from ChEMBL 36 via Core Engine