Compound Detail
CHEMBL409854
SALIGCINNAMIDE Enter ChEMBL ID:
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C[C@@H]([C@H]1CC[C@H]2[C@@H]3CC[C@H]4C[C@@H](N(C)C(=O)/C=C/c5ccccc5)CC[C@]4(C)[C@H]3CC[C@]12C)N(C)C
Basic Information
| ChEMBL ID | CHEMBL409854 |
| Name | SALIGCINNAMIDE |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRUDUXILSDZJOY-URJXLLGMSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
490.8
MW (Da)
7.14
ALogP
2
HBA
0
HBD
23.6
PSA (Ų)
0.41
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.32
Ki 2 meas. best 5.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cholinesterase CHEMBL1914 | IC50 | 5.32 | 5.32 | 4840.0 | 1 |
| Cholinesterase CHEMBL1914 | Ki | 5.18 | 5.18 | 6600.0 | 1 |
| Acetylcholinesterase CHEMBL4780 | Ki | 4.91 | 4.91 | 12200.0 | 1 |
| Acetylcholinesterase CHEMBL220 | IC50 | 4.71 | 4.71 | 19498.5 | 1 |
| Acetylcholinesterase CHEMBL4780 | IC50 | 4.7 | 4.7 | 19900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cholinesterase | IC50 | = | 4840.0 | nM | 5.32 | In vitro anticholinesterase activity against butyrylcholinesterase from torpedo ... | 14584959 |
| Cholinesterase | Ki | = | 6600.0 | nM | 5.18 | In vitro binding affinity was determined against butyrylcholinesterase from torp... | 14584959 |
| Acetylcholinesterase | Ki | = | 12200.0 | nM | 4.91 | In vitro binding affinity was determined against acetylcholinesterase from torpe... | 14584959 |
| Acetylcholinesterase | IC50 | = | 19498.45 | nM | 4.71 | Compound was tested for the in silico inhibition of acetylcholinesterase | 14643329 |
| Acetylcholinesterase | IC50 | = | 19900.0 | nM | 4.7 | In vitro anticholinesterase activity was determined against acetylcholinesterase... | 14584959 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 14584959 | 10.1021/jm0309194 | Acetylcholinesterase | 2 |
| 14584959 | 10.1021/jm0309194 | Cholinesterase | 2 |
| 14643329 | 10.1016/j.bmcl.2003.09.034 | Acetylcholinesterase | 1 |
| 9548847 | 10.1021/np970294a | Klebsiella pneumoniae | 1 |
| 9548847 | 10.1021/np970294a | Proteus mirabilis | 1 |
| 9548847 | 10.1021/np970294a | Pseudomonas aeruginosa | 1 |
| 9548847 | 10.1021/np970294a | Staphylococcus aureus | 1 |
| 9548847 | 10.1021/np970294a | Streptococcus pyogenes | 1 |
| 9548847 | 10.1021/np970294a | Salmonella typhi | 1 |
| 9548847 | 10.1021/np970294a | Shigella boydii | 1 |
Data from ChEMBL 36 via Core Engine