Compound Detail
CHEMBL359080
BETULIN DIACETATE Enter ChEMBL ID:
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C=C(C)[C@@H]1CC[C@]2(COC(C)=O)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 | CHEMBL359080 |
| Name | BETULIN DIACETATE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MIROITGPMGDCGI-MQXQNARFSA-N |
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
526.8
MW (Da)
8.14
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.27
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 4.69
IC50 4 meas. best 5.04
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Semliki Forest virus CHEMBL613724 | IC50 | 5.04 | 5.04 | 9100.0 | 2 |
| A2780 CHEMBL614004 | EC50 | 4.69 | 4.69 | 20300.0 | 1 |
| A549 CHEMBL392 | EC50 | 4.67 | 4.67 | 21500.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 4.59 | 4.59 | 25700.0 | 1 |
| B16 CHEMBL381 | IC50 | 4.43 | 4.43 | 36800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Semliki Forest virus | IC50 | = | 9100.0 | nM | 5.04 | Antiviral activity against SFV infected in BHK cells after 14 hrs by luciferase ... | 19839605 |
| Semliki Forest virus | IC50 | = | 9120.11 | nM | 5.04 | Antiviral activity against SFV infected in BHK cells after 14 hrs by luciferase ... | 19839605 |
| A2780 | EC50 | = | 20300.0 | nM | 4.69 | Cytotoxicity against human A2780 cells after 96 hrs by SRB assay | 27142753 |
| A549 | EC50 | = | 21500.0 | nM | 4.67 | Cytotoxicity against human A549 cells after 96 hrs by SRB assay | 27142753 |
| HT-29 | EC50 | = | 25700.0 | nM | 4.59 | Cytotoxicity against human HT-29 cells after 96 hrs by SRB assay | 27142753 |
| B16 | IC50 | = | 36800.0 | nM | 4.43 | Growth inhibition of mouse B16 2F2 cells after 3 days | 12027734 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19839605 | 10.1021/np9003245 | Semliki Forest virus | 3 |
| 9804704 | 10.1021/jm980391g | H9 | 2 |
| 12027734 | 10.1021/np0104673 | B16 | 2 |
| 24694263 | 10.1021/np400947d | NON-PROTEIN TARGET | 2 |
| 36111355 | 10.1021/acs.jmedchem.2c01097 | Unchecked | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | MCF7 | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | A549 | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | NON-PROTEIN TARGET | 1 |
| 26547057 | 10.1016/j.ejmech.2015.10.043 | A2780 | 1 |
| 25927586 | 10.1021/np501025r | Human immunodeficiency virus 1 | 1 |
| 24694263 | 10.1021/np400947d | DU-145 | 1 |
| 24694263 | 10.1021/np400947d | NCI-H460 | 1 |
| 24694263 | 10.1021/np400947d | SF-268 | 1 |
| 24694263 | 10.1021/np400947d | MCF7 | 1 |
| 24694263 | 10.1021/np400947d | P388 | 1 |
| - | 10.1007/s00044-010-9467-2 | Human immunodeficiency virus 1 | 1 |
| - | 10.1007/s00044-010-9467-2 | ADMET | 1 |
| 19515569 | 10.1016/j.bmc.2009.05.049 | Human immunodeficiency virus type 1 reverse transcriptase | 1 |
| 19839605 | 10.1021/np9003245 | ADMET | 1 |
| 12662105 | 10.1021/np0204848 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine