Compound Detail
CHEMBL1077122
BREVETOXIN Enter ChEMBL ID:
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C=C(C=O)C[C@@H]1C[C@H](O)[C@]2(C)O[C@@H]3C[C@@H]4O[C@@H]5C[C@]6(C)O[C@]7(C)CC[C@@H]8O[C@@H]9C[C@]%10(C)O[C@@H]%11C(C)=CC(=O)O[C@H]%11C[C@H]%10O[C@H]9C[C@@H](C)[C@H]8O[C@H]7C[C@H]6O[C@H]5C/C=C\[C@H]4O[C@H]3C[C@H]2O1
Basic Information
| ChEMBL ID | CHEMBL1077122 |
| Name | BREVETOXIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTXGTTBOKVQBGS-ZOTXBKINSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
881.1
MW (Da)
5.08
ALogP
14
HBA
1
HBD
155.9
PSA (Ų)
0.17
QED
3
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.75
Kd 1 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| 3',5'-cyclic-AMP phosphodiesterase 4D CHEMBL288 | Kd | 5.42 | 5.42 | 3800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of bovine spleen PDE2 by surface plasmon resonance assay | 19361990 |
| 3',5'-cyclic-AMP phosphodiesterase 4D | Kd | = | 3800.0 | nM | 5.42 | Binding affinity to recombinant PDE4D by surface plasmon resonance assay | 19361990 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19361990 | 10.1016/j.bmcl.2009.03.103 | Unchecked | 2 |
| 19361990 | 10.1016/j.bmcl.2009.03.103 | 3',5'-cyclic-AMP phosphodiesterase 4D | 1 |
Data from ChEMBL 36 via Core Engine