Compound Detail
CHEMBL104027
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CC[C@@H](/C=C/C(=O)OCCN(C)C)[C@]1(C)CCC2C(CC[C@@H]3C[C@@H](O)CC[C@]23C)C1=O
Basic Information
| ChEMBL ID | CHEMBL104027 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IJRWRMFNPYXLPH-XQKHLHLKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
433.6
MW (Da)
4.24
ALogP
5
HBA
1
HBD
66.8
PSA (Ų)
0.48
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Potassium-transporting ATPase alpha chain 2 CHEMBL2933 | IC50 | 6.92 | 6.92 | 120.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Potassium-transporting ATPase alpha chain 2 | IC50 | = | 120.0 | nM | 6.92 | Compound was evaluated for its ability to inhibit the specific [3H]-ouabain bind... | 9685243 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9685243 | 10.1021/jm980108d | Potassium-transporting ATPase alpha chain 2 | 1 |
Data from ChEMBL 36 via Core Engine