Compound Detail
CHEMBL2068885
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
C[C@]12CC[C@H](O)C[C@H]1CC[C@@H]1[C@@H]2CC[C@]2(C)[C@@H](/C=N/N=C(N)N)CC[C@]12O.Cl
Basic Information
| ChEMBL ID | CHEMBL2068885 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SOFDZPRCQCTSKO-AUABOCDNSA-N |
| Parent Compound | CHEMBL2068990 |
| Active Moiety | CHEMBL2068990 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
376.6
MW (Da)
2.38
ALogP
4
HBA
4
HBD
117.2
PSA (Ų)
0.34
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.0
EC50 1 meas. best 5.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase CHEMBL2095186 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| Sodium/potassium-transporting ATPase subunit alpha-1 CHEMBL4838 | IC50 | 5.8 | 5.8 | 1580.0 | 1 |
| Cavia porcellus CHEMBL369 | EC50 | 5.4 | 5.4 | 4000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase | IC50 | = | 100.0 | nM | 7.0 | Displacement of [3H]ouabain from dog kidney Na+/K+ ATPase | 8765522 |
| Sodium/potassium-transporting ATPase subunit alpha-1 | IC50 | = | 1580.0 | nM | 5.8 | Inhibition of Na+/K+ ATPase from dog kidney | 9341924 |
| Cavia porcellus | EC50 | = | 4000.0 | nM | 5.4 | In vitro inotropic activity was determined by the affects of contractile force o... | 9341924 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9341924 | 10.1021/jm970312l | Cavia porcellus | 3 |
| 9341924 | 10.1021/jm970312l | Sodium/potassium-transporting ATPase subunit alpha-1 | 1 |
| 9341924 | 10.1021/jm970312l | Unchecked | 1 |
| 9341924 | 10.1021/jm970312l | NON-PROTEIN TARGET | 1 |
| 8765522 | 10.1021/jm950806n | Sodium/potassium-transporting ATPase | 1 |
| 8765522 | 10.1021/jm950806n | ADMET | 1 |
Data from ChEMBL 36 via Core Engine