Compound Detail
CHEMBL392270
NEODYSIDENIN Enter ChEMBL ID:
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C[C@H](c1nccs1)N(C)C(=O)[C@H](C[C@H](C)C(Cl)(Cl)Cl)NC(=O)C[C@H](C)C(Cl)(Cl)Cl
Basic Information
| ChEMBL ID | CHEMBL392270 |
| Name | NEODYSIDENIN |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBVQTLXBQHZLRO-YFKTTZPYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
546.2
MW (Da)
5.94
ALogP
4
HBA
1
HBD
62.3
PSA (Ų)
0.41
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 CHEMBL3687 | Ki | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Polyunsaturated fatty acid lipoxygenase ALOX12 | Ki | = | 17000.0 | nM | 4.77 | Inhibition of human 12-hLO | 17826100 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17826100 | 10.1016/j.bmc.2007.08.015 | Polyunsaturated fatty acid lipoxygenase ALOX15 | 3 |
| 17826100 | 10.1016/j.bmc.2007.08.015 | Polyunsaturated fatty acid lipoxygenase ALOX12 | 2 |
| 17826100 | 10.1016/j.bmc.2007.08.015 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine