Compound Detail
CHEMBL450464
BRUSATOL Enter ChEMBL ID:
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COC(=O)[C@]12OC[C@]34[C@H]([C@@H](O)[C@@H]1O)[C@@]1(C)CC(=O)C(O)=C(C)[C@@H]1C[C@H]3OC(=O)[C@H](OC(=O)C=C(C)C)[C@@H]24
Basic Information
| ChEMBL ID | CHEMBL450464 |
| Name | BRUSATOL |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZZZYHIMVKOHVIH-MWFXHRFLSA-N |
4
Targets
6
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
0.52
ALogP
11
HBA
3
HBD
165.9
PSA (Ų)
0.27
QED
2
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.3
EC50 1 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Macrophage CHEMBL612578 | IC50 | 7.3 | 7.3 | 50.0 | 1 |
| HL-60 CHEMBL383 | EC50 | 7.16 | 7.16 | 70.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 7.16 | 6.965 | 70.0 | 2 |
| ADMET CHEMBL612558 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Tobacco mosaic virus CHEMBL613818 | IC50 | 5.47 | 5.47 | 3420.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Macrophage | IC50 | = | 50.0 | nM | 7.3 | Inhibition of LPS-induced NO production in C57BL/6 mouse macrophages preincubate... | 25179783 |
| HL-60 | EC50 | = | 70.0 | nM | 7.16 | Induction of cell differentiation in human HL60 cells assessed as superoxide ani... | 11754601 |
| HL-60 | IC50 | = | 70.0 | nM | 7.16 | Antiproliferative activity against human HL60 cells assessed as inhibition of [3... | 11754601 |
| ADMET | IC50 | = | 140.0 | nM | 6.85 | Cytotoxicity against C57BL/6 mouse macrophages after 24 hrs by MTT assay | 25179783 |
| HL-60 | IC50 | = | 170.0 | nM | 6.77 | Cytotoxicity against human HL60 cells assessed as loss of membrane integrity aft... | 11754601 |
| Tobacco mosaic virus | IC50 | = | 3420.0 | nM | 5.47 | In vivo antiviral activity against Tobacco mosaic virus strain U1 (TMV) infected... | 20050684 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20050684 | 10.1021/jf903434h | Tobacco mosaic virus | 10 |
| 25179783 | 10.1021/jm5007534 | Mus musculus | 5 |
| 11754601 | 10.1021/np010212p | HL-60 | 4 |
| 3298551 | 10.1021/np50049a007 | Plasmodium berghei | 3 |
| 19199792 | 10.1021/np800732n | Unchecked | 2 |
| 19199792 | 10.1021/np800732n | Transcription factor Jun | 2 |
| 25179783 | 10.1021/jm5007534 | Macrophage | 2 |
| 11754601 | 10.1021/np010212p | Unchecked | 1 |
| 11754601 | 10.1021/np010212p | ADMET | 1 |
| 6481366 | 10.1021/np50033a030 | P388 | 1 |
| 19199792 | 10.1021/np800732n | NON-PROTEIN TARGET | 1 |
| 19199792 | 10.1021/np800732n | HeLa | 1 |
| 19199792 | 10.1021/np800732n | Nucleic Acid | 1 |
| 3325613 | 10.1021/np50053a012 | Plasmodium falciparum | 1 |
| - | 10.1007/s00044-011-9767-1 | Entamoeba histolytica | 1 |
| 25179783 | 10.1021/jm5007534 | ADMET | 1 |
| 3298551 | 10.1021/np50049a007 | Plasmodium falciparum | 1 |
Data from ChEMBL 36 via Core Engine