Compound Detail
CHEMBL5948911
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CC(=O)O[C@H]1C[C@H](O[C@@H]2[C@H](C)O[C@@H](O[C@H]3CC[C@@]4(C)C(CCC5C4C[C@H](OC(C)=O)[C@]4(C)[C@@H](C6=CC(=O)OC6)CC[C@]54O)C3)C[C@@H]2OC(C)=O)O[C@@H](C)[C@H]1OC1CCN(C2CCC2)CC(C)O1
Basic Information
| ChEMBL ID | CHEMBL5948911 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MFCXIOQLADXOKA-LWESEKEGSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
944.2
MW (Da)
6.06
ALogP
16
HBA
1
HBD
184.1
PSA (Ų)
0.14
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha-2/beta-1 CHEMBL6066560 | Ki | 5.6 | 5.6 | 2500.0 | 1 |
| Sodium/potassium-transporting ATPase subunit alpha-1/beta-1 CHEMBL6066559 | Ki | 4.88 | 4.88 | 13200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Sodium/potassium-transporting ATPase subunit alpha-2/beta-1 | Ki | = | 2500.0 | nM | 5.6 | In Vitro Inhibition Activity: To screen for isoform selectivity of the digoxin d... | - |
| Sodium/potassium-transporting ATPase subunit alpha-1/beta-1 | Ki | = | 13200.0 | nM | 4.88 | In Vitro Inhibition Activity: To screen for isoform selectivity of the digoxin d... | - |
Data from ChEMBL 36 via Core Engine