Compound Detail
CHEMBL554917
PENUCURONIUM Enter ChEMBL ID:
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CC(=O)O[C@H]1C[C@@H]2CC[C@@H]3[C@H](CC[C@@]4(C)[C@H]3CC[C@H]([N+]3(C)CCCCC3)[C@@H]4OC(C)=O)[C@@]2(C)C[C@@H]1[N+]1(C)CCCCC1.[Br-].[Br-]
Basic Information
| ChEMBL ID | CHEMBL554917 |
| Name | PENUCURONIUM |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NCCWAKZSUDBIFO-KSFVCJPHSA-L |
| Parent Compound | CHEMBL505242 |
| Active Moiety | CHEMBL505242 |
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
586.9
MW (Da)
6.50
ALogP
4
HBA
0
HBD
52.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 4.68
Ki 1 meas. best 4.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Small conductance calcium-activated potassium channel protein 3 CHEMBL3780 | Ki | 4.8 | 4.8 | 16000.0 | 1 |
| Small conductance calcium-activated potassium channel protein 3 CHEMBL3780 | Kd | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Small conductance calcium-activated potassium channel protein 3 | Ki | = | 16000.0 | nM | 4.8 | Displacement of [I125]apamine from Wistar rat recombinant SK3 channel expressed ... | 18998663 |
| Small conductance calcium-activated potassium channel protein 3 | Kd | = | 21000.0 | nM | 4.68 | Inhibition of Wistar rat recombinant SK3 channel expressed in HEK293 cells by wh... | 18998663 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18998663 | 10.1021/jm800809f | Small conductance calcium-activated potassium channel protein 3 | 2 |
Data from ChEMBL 36 via Core Engine