Compound Detail
CHEMBL453802
LUPENYL ACETATE 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)CC[C@H](OC(C)=O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL453802 |
| Name | LUPENYL ACETATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ODSSDTBFHAYYMD-YOJQYFTNSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
19
Publications
0
Known Names
Molecular Properties
468.8
MW (Da)
8.60
ALogP
2
HBA
0
HBD
26.3
PSA (Ų)
0.30
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.73 | 4.58 | 18692.0 | 3 |
| B16 CHEMBL381 | IC50 | 4.64 | 4.64 | 22700.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.43 | 4.43 | 36700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 18692.0 | nM | 4.73 | Cytotoxicity against human Hep3B cells assessed as cell growth inhibition by MTT... | 27913179 |
| B16 | IC50 | = | 22700.0 | nM | 4.64 | Growth inhibition of mouse B16 2F2 cells after 3 days | 12027734 |
| NON-PROTEIN TARGET | IC50 | = | 29826.0 | nM | 4.53 | Cytotoxicity against human A549 cells assessed as cell growth inhibition by MTT ... | 27913179 |
| NON-PROTEIN TARGET | IC50 | = | 33200.0 | nM | 4.48 | Antiinflammatory activity in mouse J774A1 cells assessed as inhibition of LPS-in... | 24909081 |
| RAW264.7 | IC50 | = | 36700.0 | nM | 4.43 | Antiinflammatory activity in mouse RAW264.7 cells assessed as inhibition of LPS-... | 24909081 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9428164 | 10.1021/np970231s | Danio rerio | 7 |
| 2832544 | 10.1021/np50054a031 | Unchecked | 5 |
| 2832544 | 10.1021/np50054a031 | Raji | 4 |
| 27913179 | 10.1016/j.bmcl.2016.11.063 | NON-PROTEIN TARGET | 2 |
| 12027734 | 10.1021/np0104673 | B16 | 2 |
| 24909081 | 10.1016/j.bmcl.2014.05.032 | RAW264.7 | 2 |
| 20542692 | 10.1016/j.bmcl.2010.05.061 | Mycobacterium tuberculosis | 2 |
| 22462772 | 10.1021/np200910u | Unchecked | 2 |
| 20192236 | 10.1021/np9005053 | RAW264.7 | 1 |
| 27020521 | 10.1016/j.bmcl.2016.03.061 | Trichomonas vaginalis | 1 |
| 24909081 | 10.1016/j.bmcl.2014.05.032 | ADMET | 1 |
| 24909081 | 10.1016/j.bmcl.2014.05.032 | NON-PROTEIN TARGET | 1 |
| - | 10.1007/s00044-012-0183-y | PBL | 1 |
| - | 10.1007/s00044-012-0183-y | Neutrophil | 1 |
| 18179177 | 10.1021/np070629g | NCI-H187 | 1 |
| 12193040 | 10.1021/np0201220 | A2780 | 1 |
| 15165160 | 10.1021/np0303512 | A2780 | 1 |
| 12662105 | 10.1021/np0204848 | A2780 | 1 |
| 18179177 | 10.1021/np070629g | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine