Compound Detail
CHEMBL1089482
FUMITREMORGIN B Enter ChEMBL ID:
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COc1ccc2c3c(n(CC=C(C)C)c2c1)[C@H](C=C(C)C)N1C[C@@H]2CCCN2C[C@@]1(O)[C@H]3O
Basic Information
| ChEMBL ID | CHEMBL1089482 |
| Name | FUMITREMORGIN B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WKDABLWSPHOACG-DKNHICIASA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
16
Publications
0
Known Names
Molecular Properties
451.6
MW (Da)
4.14
ALogP
6
HBA
2
HBD
61.1
PSA (Ų)
0.68
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Rhodesain CHEMBL4188 | IC50 | 5.07 | 5.07 | 8500.0 | 1 |
| Trypanosoma brucei brucei CHEMBL612851 | IC50 | 4.71 | 4.71 | 19500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Rhodesain | IC50 | = | 8500.0 | nM | 5.07 | Inhibition of Trypanosoma brucei brucei recombinant rhodesain after 5 mins by sp... | 20303767 |
| Trypanosoma brucei brucei | IC50 | = | 19500.0 | nM | 4.71 | Antitrypanosomal activity against Trypanosoma brucei brucei 427-221a after 40 hr... | 20303767 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20303767 | 10.1016/j.bmc.2010.02.034 | Unchecked | 2 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Mus musculus | 2 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Trypanosoma brucei brucei | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Rhodesain | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | Jurkat | 1 |
| 20303767 | 10.1016/j.bmc.2010.02.034 | ADMET | 1 |
| 22409377 | 10.1021/jf300146n | Mythimna separata | 1 |
| 22409377 | 10.1021/jf300146n | Artemia salina | 1 |
| 22409377 | 10.1021/jf300146n | Fusarium graminearum | 1 |
| 22409377 | 10.1021/jf300146n | Fusarium oxysporum f. sp. vasinfectum | 1 |
| 22409377 | 10.1021/jf300146n | Fusarium oxysporum f. sp. niveum | 1 |
| 22409377 | 10.1021/jf300146n | Fusarium solani | 1 |
| 22409377 | 10.1021/jf300146n | Colletotrichum gloeosporioides | 1 |
| 22409377 | 10.1021/jf300146n | Alternaria alternata | 1 |
| 22409377 | 10.1021/jf300146n | Alternaria solani | 1 |
| 22409377 | 10.1021/jf300146n | Botrytis cinerea | 1 |
Data from ChEMBL 36 via Core Engine