Compound Detail
CHEMBL3741150
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C=C(C)[C@]12C[C@@H](C)[C@@]34O[C@](/C=C/C=C/CCCCCCCCC)(O[C@@H]1[C@@H]3[C@@H]1O[C@]1(CO)[C@@H](O)[C@]1(O)C(=O)C(C)=C[C@H]14)O2
Basic Information
| ChEMBL ID | CHEMBL3741150 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VWGORPXMXKBHER-PAAMMUKASA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
584.8
MW (Da)
4.43
ALogP
8
HBA
3
HBD
118.0
PSA (Ų)
0.13
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.15
EC50 1 meas. best 8.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 8.59 | 8.59 | 2.6 | 1 |
| SARS-CoV-2 CHEMBL4303835 | IC50 | 4.19 | 4.19 | 64200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 0.7 | nM | 9.15 | Cytotoxicity against human A549 cells after 72 hrs by SRB assay | 24931277 |
| Human immunodeficiency virus 1 | EC50 | = | 2.6 | nM | 8.59 | Antiviral activity against HIV-1 NL4-3 infected in MT4 cells assessed as viral r... | 26562066 |
| SARS-CoV-2 | IC50 | = | 64200.0 | nM | 4.19 | Antiviral activity against SARS-CoV-2 assessed as reduction in progeny productio... | 37329676 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37329676 | 10.1016/j.bmc.2023.117366 | Unchecked | 13 |
| 37329676 | 10.1016/j.bmc.2023.117366 | Caco-2 | 12 |
| 37329676 | 10.1016/j.bmc.2023.117366 | Protein kinase C delta type | 4 |
| 6481361 | 10.1021/np50033a015 | Mus musculus | 2 |
| 24931277 | 10.1016/j.bmc.2014.05.042 | DNA topoisomerase 2-alpha | 2 |
| 37329676 | 10.1016/j.bmc.2023.117366 | Protein kinase C zeta type | 2 |
| 37329676 | 10.1016/j.bmc.2023.117366 | Glycogen synthase kinase-3 beta | 2 |
| 11689073 | 10.1021/jm010258f | Panel NCI-60 (60 carcinoma cell lines) | 1 |
| 24931277 | 10.1016/j.bmc.2014.05.042 | A549 | 1 |
| 24931277 | 10.1016/j.bmc.2014.05.042 | DNA topoisomerase 1 | 1 |
| 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 |
| 37329676 | 10.1016/j.bmc.2023.117366 | RAC-alpha serine/threonine-protein kinase | 1 |
| 37329676 | 10.1016/j.bmc.2023.117366 | Zika virus | 1 |
| 37329676 | 10.1016/j.bmc.2023.117366 | SARS-CoV-2 | 1 |
Data from ChEMBL 36 via Core Engine