Compound Detail
CHEMBL397803
MISCHELLAMINE B Enter ChEMBL ID:
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COc1cc(C)cc2c(-c3c(O)cc(O)c4c3C[C@@H](C)N[C@@H]4C)cc(-c3ccc4c(-c5c(O)cc(O)c6c5C[C@@H](C)N[C@@H]6C)c(C)cc(OC)c4c3O)c(O)c12
Basic Information
| ChEMBL ID | CHEMBL397803 |
| Name | MISCHELLAMINE B |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BWZFGUKJQQFBKY-MOUTVQLLSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
756.9
MW (Da)
9.05
ALogP
10
HBA
8
HBD
163.9
PSA (Ų)
0.09
QED
3
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | IC50 | 5.31 | 5.31 | 4900.0 | 1 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 CHEMBL2903 | IC50 | 5.12 | 5.12 | 7600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 | IC50 | = | 4900.0 | nM | 5.31 | Inhibition of human 12-hLO | 17826100 |
| Polyunsaturated fatty acid lipoxygenase ALOX15 | IC50 | = | 7600.0 | nM | 5.12 | Inhibition of human 15-hLO1 | 17826100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17826100 | 10.1016/j.bmc.2007.08.015 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 4 |
| 17826100 | 10.1016/j.bmc.2007.08.015 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 3 |
| 17826100 | 10.1016/j.bmc.2007.08.015 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine