Compound Detail
CHEMBL2069024
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C[C@]12CC[C@H](SCCCN3CCNCC3)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](C3=CC(=O)OC3)CC[C@]12O
Basic Information
| ChEMBL ID | CHEMBL2069024 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ROIXSVPILGYNGD-VQHGBIQESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
516.8
MW (Da)
4.64
ALogP
6
HBA
2
HBD
61.8
PSA (Ų)
0.40
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.5 | 6.5 | 316.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 316.23 | nM | 6.5 | Displacement of [3H]ouabain binding from Na+,K+ -ATPase receptor isolated from d... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(97)00039-5 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine