Compound Detail
CHEMBL297478
BETULONAL Enter ChEMBL ID:
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C=C(C)[C@@H]1CC[C@]2(C=O)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 | CHEMBL297478 |
| Name | BETULONAL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHAVMNJPXLZEIG-CNRMHUMKSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
438.7
MW (Da)
7.41
ALogP
2
HBA
0
HBD
34.1
PSA (Ų)
0.33
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.39
EC50 1 meas. best 4.34
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| B16 CHEMBL381 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| Human immunodeficiency virus 1 CHEMBL378 | IC50 | 5.38 | 5.38 | 4200.0 | 1 |
| Semliki Forest virus CHEMBL613724 | IC50 | 4.42 | 4.42 | 38018.9 | 2 |
| H9 CHEMBL614806 | EC50 | 4.34 | 4.34 | 45600.0 | 1 |
| H9 CHEMBL614806 | IC50 | 4.31 | 4.31 | 49000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| B16 | IC50 | = | 4100.0 | nM | 5.39 | Growth inhibition of mouse B16 2F2 cells after 3 days | 12027734 |
| Human immunodeficiency virus 1 | IC50 | = | 4200.0 | nM | 5.38 | Antiviral activity against HIV1 NL4.3-Ren infected in human MT2 cells assessed a... | 25927586 |
| Semliki Forest virus | IC50 | = | 38300.0 | nM | 4.42 | Antiviral activity against SFV infected in BHK cells after 14 hrs by luciferase ... | 19839605 |
| Semliki Forest virus | IC50 | = | 38018.94 | nM | 4.42 | Antiviral activity against SFV infected in BHK cells after 14 hrs by luciferase ... | 19839605 |
| H9 | EC50 | = | 45600.0 | nM | 4.34 | Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... | 9804704 |
| H9 | IC50 | = | 49000.0 | nM | 4.31 | Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... | 9804704 |
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 |
| 19839605 | 10.1021/np9003245 | ADMET | 2 |
| 25927586 | 10.1021/np501025r | Human immunodeficiency virus 1 | 2 |
| 9873420 | 10.1016/s0960-894x(98)00295-9 | SK-MEL-2 | 1 |
| 9873420 | 10.1016/s0960-894x(98)00295-9 | KB | 1 |
| 9804704 | 10.1021/jm980391g | ADMET | 1 |
| 22578785 | 10.1016/j.ejmech.2012.04.023 | No relevant target | 1 |
| 25927586 | 10.1021/np501025r | MT2 | 1 |
| 25927586 | 10.1021/np501025r | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine