Compound Detail
CHEMBL45857
BETULIN-3,28-DIOXIME Enter ChEMBL ID:
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C=C(C)[C@@H]1CC[C@]2(/C=N/O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC/C(=N\O)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL45857 |
| Name | BETULIN-3,28-DIOXIME |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LCYUMJIXWCZITH-ZGSUXBTKSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
468.7
MW (Da)
7.93
ALogP
4
HBA
2
HBD
65.2
PSA (Ų)
0.19
QED
1
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.97
IC50 2 meas. best 5.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Human immunodeficiency virus 1 CHEMBL378 | EC50 | 5.97 | 5.97 | 1069.0 | 1 |
| H9 CHEMBL614806 | EC50 | 5.97 | 5.97 | 1070.0 | 1 |
| Leishmania braziliensis CHEMBL612878 | IC50 | 5.47 | 5.47 | 3350.0 | 1 |
| H9 CHEMBL614806 | IC50 | 5.26 | 5.26 | 5470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| H9 | EC50 | = | 1070.0 | nM | 5.97 | Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... | 9804704 |
| Human immunodeficiency virus 1 | EC50 | = | 1069.05 | nM | 5.97 | Antiviral activity against Human immunodeficiency virus 1 infected human H9 cell... | - |
| Leishmania braziliensis | IC50 | = | 3350.0 | nM | 5.47 | Antiparasitic activity against Leishmania braziliensis assessed as inhibition of... | 25240731 |
| H9 | IC50 | = | 5470.0 | nM | 5.26 | Anti-HIV activity against acutely infected H9 lymphocytes. Activity expressed as... | 9804704 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25240731 | 10.1016/j.bmc.2014.08.023 | Leishmania braziliensis | 4 |
| 9804704 | 10.1021/jm980391g | H9 | 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 |
| 19839605 | 10.1021/np9003245 | Semliki Forest virus | 1 |
| 19839605 | 10.1021/np9003245 | ADMET | 1 |
| - | 10.1007/s00044-010-9467-2 | ADMET | 1 |
| - | 10.1007/s00044-010-9467-2 | Human immunodeficiency virus 1 | 1 |
| 25240731 | 10.1016/j.bmc.2014.08.023 | Unchecked | 1 |
| 25240731 | 10.1016/j.bmc.2014.08.023 | J774.A1 | 1 |
Data from ChEMBL 36 via Core Engine