Compound Detail
CHEMBL429023
ROTENONE Enter ChEMBL ID:
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C=C(C)[C@H]1Cc2c(ccc3c2O[C@@H]2COc4cc(OC)c(OC)cc4[C@@H]2C3=O)O1
Basic Information
| ChEMBL ID | CHEMBL429023 |
| Name | ROTENONE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JUVIOZPCNVVQFO-HBGVWJBISA-N |
20
Targets
54
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
394.4
MW (Da)
3.70
ALogP
6
HBA
0
HBD
63.2
PSA (Ų)
0.74
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 49 meas. best 9.77
EC50 4 meas. best 6.3
Ki 1 meas. best 6.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cytochrome b-245 light chain CHEMBL2366457 | IC50 | 9.77 | 9.77 | 0.2 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.7 | 7.0862 | 2.0 | 21 |
| NADH-ubiquinone oxidoreductase chain 4 CHEMBL4499 | IC50 | 8.46 | 8.46 | 3.5 | 1 |
| NADH-ubiquinone oxidoreductase chain 1 CHEMBL4497 | IC50 | 8.36 | 7.975 | 4.4 | 2 |
| Mitochondrial complex I; NADH oxidoreductase CHEMBL614865 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| L929 CHEMBL612267 | IC50 | 7.79 | 7.79 | 16.1 | 1 |
| U-937 CHEMBL612794 | IC50 | 7.16 | 6.25 | 70.0 | 3 |
| HT-29 CHEMBL384 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| L5178Y CHEMBL614720 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| 697 CHEMBL2366253 | IC50 | 6.52 | 6.52 | 300.0 | 2 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.39 | 6.39 | 404.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.3 | 6.3 | 500.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.16 | 5.145 | 700.0 | 2 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | IC50 | 6.06 | 6.06 | 870.0 | 1 |
| Raji CHEMBL614628 | IC50 | 5.96 | 5.67 | 1100.0 | 2 |
| HepG2 CHEMBL395 | IC50 | 5.82 | 5.82 | 1520.0 | 1 |
| Caenorhabditis elegans CHEMBL613135 | EC50 | 5.7 | 5.7 | 2000.0 | 2 |
| Cytochrome P450 2C19 CHEMBL3622 | IC50 | 5.44 | 5.44 | 3648.6 | 1 |
| Bile salt export pump CHEMBL6020 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| Drosophila CHEMBL612724 | EC50 | 5.0 | 5.0 | 10000.0 | 1 |
| Plasmodium falciparum CHEMBL364 | IC50 | 5.0 | 4.9667 | 10000.0 | 6 |
| HeLa CHEMBL399 | IC50 | 4.11 | 4.11 | 78000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL3885861 | Rattus norvegicus | 1282 |
| 17158054 | 10.1016/j.bmc.2006.09.024 | HT-1080 | 30 |
| - | 10.1584/jpestics.G10-52 | Brontispa longissima | 14 |
| 17726098 | 10.1073/pnas.0704482104 | Unchecked | 12 |
| 21875114 | 10.1021/np200370z | Serine/threonine-protein kinase mTOR | 10 |
| 17726098 | 10.1073/pnas.0704482104 | NON-PROTEIN TARGET | 7 |
| 20409720 | 10.1016/j.bmc.2010.03.075 | Unchecked | 6 |
| 19734910 | 10.1038/nchembio.215 | Plasmodium falciparum | 6 |
| 22970736 | 10.1021/jf3032217 | Callosobruchus maculatus | 6 |
| 21875114 | 10.1021/np200370z | T47D | 5 |
| 6106061 | 10.1021/jm00183a011 | Cavia porcellus | 5 |
| 23245650 | 10.1021/np300711e | MDA-MB-231 | 5 |
| 21370392 | 10.1002/ps.2125 | Diaprepes abbreviatus | 5 |
| 23434131 | 10.1016/j.bmc.2013.01.048 | Unchecked | 5 |
| 10869199 | 10.1021/np990328+ | Myzus persicae | 5 |
| 8573592 | 10.1016/0005-2728(95)00131-x | Unchecked | 4 |
| 15998112 | 10.1021/jf050110v | Drosophila melanogaster | 4 |
| 21875114 | 10.1021/np200370z | MDA-MB-231 | 3 |
| 17158054 | 10.1016/j.bmc.2006.09.024 | U-937 | 3 |
| 10869199 | 10.1021/np990328+ | Spodoptera littoralis | 3 |
Data from ChEMBL 36 via Core Engine