Compound Detail
CHEMBL4092961
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COCO[C@H]1C[C@H]2OC(C)(C)OC[C@]23[C@@H]2[C@@H](CC[C@]3(O)C1)[C@@]1(OCOC)CC[C@H](CO)[C@@]1(C)C[C@H]2OCOC
Basic Information
| ChEMBL ID | CHEMBL4092961 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACNIYNHBRNZKRY-QCUZJPGCSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
558.7
MW (Da)
2.83
ALogP
10
HBA
2
HBD
114.3
PSA (Ų)
0.39
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 10.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| N+/K+ ATPase alpha-4/beta-1 CHEMBL4106165 | IC50 | 10.96 | 10.96 | 0.0 | 1 |
| Na+/K+ ATPase alpha-2/beta-1 CHEMBL4106148 | IC50 | 5.18 | 5.18 | 6600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| N+/K+ ATPase alpha-4/beta-1 | IC50 | = | 0.011 | nM | 10.96 | Inhibition of recombinant rat Na+/K+-ATPase alpha4/beta1 expressed in baculoviru... | 29291372 |
| Na+/K+ ATPase alpha-2/beta-1 | IC50 | = | 6600.0 | nM | 5.18 | Inhibition of recombinant rat Na+/K+-ATPase alpha2/beta1 expressed in baculoviru... | 29291372 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29291372 | 10.1021/acs.jmedchem.7b00925 | Sodium/potassium-transporting ATPase subunit alpha-4 | 8 |
| 29291372 | 10.1021/acs.jmedchem.7b00925 | N+/K+ ATPase alpha-4/beta-1 | 1 |
| 29291372 | 10.1021/acs.jmedchem.7b00925 | Na+/K+ ATPase alpha-3/beta-1 | 1 |
| 29291372 | 10.1021/acs.jmedchem.7b00925 | Na+/K+ ATPase alpha-2/beta-1 | 1 |
| 29291372 | 10.1021/acs.jmedchem.7b00925 | Na+/K+ ATPase alpha-1/beta-1 | 1 |
| 29291372 | 10.1021/acs.jmedchem.7b00925 | MCF7 | 1 |
| 29291372 | 10.1021/acs.jmedchem.7b00925 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine