Compound Detail
CHEMBL486393
LUPENONE Enter ChEMBL ID:
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C=C(C)[C@@H]1CC[C@]2(C)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CCC(=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL486393 |
| Name | LUPENONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GRBHNQFQFHLCHO-BHMAJAPKSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
424.7
MW (Da)
8.23
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.39
QED
1
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.33
EC50 2 meas. best 4.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Plasmodium falciparum CHEMBL364 | IC50 | 5.33 | 5.33 | 4700.0 | 1 |
| B16 CHEMBL381 | IC50 | 4.59 | 4.59 | 25400.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.42 | 4.42 | 38500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.41 | 4.41 | 38800.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 4.11 | 4.11 | 77000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Plasmodium falciparum | IC50 | = | 4700.0 | nM | 5.33 | Antiplasmodial activity against chloroquine- and pyrimethamine-resistant Plasmod... | 21438586 |
| B16 | IC50 | = | 25400.0 | nM | 4.59 | Growth inhibition of mouse B16 2F2 cells after 3 days | 12027734 |
| RAW264.7 | IC50 | = | 38500.0 | nM | 4.42 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 24909081 |
| NON-PROTEIN TARGET | IC50 | = | 38800.0 | nM | 4.41 | Antiinflammatory activity in mouse J774A1 cells assessed as inhibition of LPS-in... | 24909081 |
| NON-PROTEIN TARGET | EC50 | = | 77000.0 | nM | 4.11 | Antiviral activity against Chikungunya virus by cell-based assay | 24079775 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19911773 | 10.1021/jm900872z | G-protein coupled bile acid receptor 1 | 2 |
| 29120172 | 10.1021/acs.jnatprod.7b00177 | MDA-MB-231 | 2 |
| 12027734 | 10.1021/np0104673 | B16 | 2 |
| 22462772 | 10.1021/np200910u | Unchecked | 2 |
| 29120172 | 10.1021/acs.jnatprod.7b00177 | KB | 2 |
| 29120172 | 10.1021/acs.jnatprod.7b00177 | HeLa | 2 |
| 29120172 | 10.1021/acs.jnatprod.7b00177 | HEp-2 | 2 |
| 29120172 | 10.1021/acs.jnatprod.7b00177 | HEK293 | 2 |
| 29120172 | 10.1021/acs.jnatprod.7b00177 | SiHa | 2 |
| 29120172 | 10.1021/acs.jnatprod.7b00177 | Vero | 2 |
| 24909081 | 10.1016/j.bmcl.2014.05.032 | RAW264.7 | 2 |
| 29120172 | 10.1021/acs.jnatprod.7b00177 | MCF7 | 2 |
| 29120172 | 10.1021/acs.jnatprod.7b00177 | DU-145 | 2 |
| 16038541 | 10.1021/np058016w | Candida albicans | 1 |
| 16038541 | 10.1021/np058016w | Vero | 1 |
| 16038541 | 10.1021/np058016w | HEp-2 | 1 |
| 16038541 | 10.1021/np058016w | HeLa | 1 |
| 16038541 | 10.1021/np058016w | Proteus mirabilis | 1 |
| 16038541 | 10.1021/np058016w | Mycolicibacterium smegmatis | 1 |
| 16038541 | 10.1021/np058016w | Priestia megaterium | 1 |
Data from ChEMBL 36 via Core Engine