Compound Detail
CHEMBL2375779
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C/C=C(\C)C(=O)O[C@@H]1[C@@H](C)[C@]2(O)[C@@H]3C=C(C)C(=O)[C@@H]3CC(CO)=C[C@H]2[C@@H]2C(C)(C)[C@]12OC(=O)C(C)C
Basic Information
| ChEMBL ID | CHEMBL2375779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LIKKXXHSQQGZKK-YKRWSJRRSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
3.54
ALogP
7
HBA
2
HBD
110.1
PSA (Ų)
0.34
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.38
IC50 2 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.72 | 5.72 | 1900.0 | 1 |
| Human immunodeficiency virus CHEMBL613758 | EC50 | 5.38 | 5.38 | 4190.0 | 1 |
| Chikungunya virus CHEMBL4296563 | EC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 1800.0 | nM | 5.75 | Cytotoxicity against human HL60 cells measured after 72 hrs by CCK8 assay | 31117522 |
| A549 | IC50 | = | 1900.0 | nM | 5.72 | Cytotoxicity against human A549 cells measured after 72 hrs by CCK8 assay | 31117522 |
| Human immunodeficiency virus | EC50 | = | 4190.0 | nM | 5.38 | Antiviral activity against HIV NL4.3 harboring renilla luciferase infected in hu... | 28925702 |
| Chikungunya virus | EC50 | = | 17000.0 | nM | 4.77 | Antiviral activity against Chikungunya virus Indian ocean strain 899 infected in... | 28925702 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28925702 | 10.1021/acs.jnatprod.7b00113 | Unchecked | 2 |
| 23701597 | 10.1021/np300832n | SNU-387 | 1 |
| 28925702 | 10.1021/acs.jnatprod.7b00113 | Human immunodeficiency virus | 1 |
| 28925702 | 10.1021/acs.jnatprod.7b00113 | MT2 | 1 |
| 28925702 | 10.1021/acs.jnatprod.7b00113 | Chikungunya virus | 1 |
| 28925702 | 10.1021/acs.jnatprod.7b00113 | Vero | 1 |
| 31117522 | 10.1021/acs.jnatprod.9b00042 | HL-60 | 1 |
| 31117522 | 10.1021/acs.jnatprod.9b00042 | A549 | 1 |
Data from ChEMBL 36 via Core Engine